[ { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/em9qx-ach67", "eprint_id": 74537, "eprint_status": "archive", "datestamp": "2023-08-21 21:41:49", "lastmod": "2023-10-24 22:44:14", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Hockett-P", "name": { "family": "Hockett", "given": "Paul" } }, { "id": "Stolow-A", "name": { "family": "Stolow", "given": "Albert" } }, { "id": "Schuurman-M-S", "name": { "family": "Schuurman", "given": "Michael S." } } ] }, "title": "Monitoring non-adiabatic dynamics in CS_2 with time- and energy-resolved photoelectron spectra of wavepackets", "ispublished": "pub", "full_text_status": "restricted", "keywords": "Nonadiabaticity; Conical intersection; Ab initio multiple spawning; Molecular frame photoelectron angular distribution", "note": "\u00a9 2017 Elsevier B.V. \n\nReceived 7 December 2016, Accepted 7 February 2017, Available online 9 February 2017. \n\nThese studies made use of the resources of the Jet Propulsion Laboratory's Supercomputing and Visualization Facility. AS and MS thank the NSERC Discovery Grants program for financial support.", "abstract": "We report results from a novel fully ab initio method for simulating the time-resolved photoelectron angular distributions around conical intersections in CS_2. The technique employs wavepacket densities obtained with the multiple spawning method in conjunction with geometry- and energy-dependent photoionization matrix elements. The robust agreement of the calculated molecular-frame photoelectron angular distributions with measured values for CS_2 demonstrates that this approach can successfully illuminate, and disentangle, the underlying coupled nuclear and electronic dynamics around conical intersections in polyatomic molecules.", "date": "2017-09-01", "date_type": "published", "publication": "Chemical Physics Letters", "volume": "683", "publisher": "Elsevier", "pagerange": "579-585", "id_number": "CaltechAUTHORS:20170227-084347339", "issn": "0009-2614", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20170227-084347339", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Natural Sciences and Engineering Research Council of Canada (NSERC)" } ] }, "doi": "10.1016/j.cplett.2017.02.014", "resource_type": "article", "pub_year": "2017", "author_list": "Wang, Kwanghsi; McKoy, Vincent; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/x5fd7-6td03", "eprint_id": 70171, "eprint_status": "archive", "datestamp": "2023-08-20 13:55:09", "lastmod": "2023-10-20 21:54:37", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Hargreaves-L-R", "name": { "family": "Hargreaves", "given": "L. R." }, "orcid": "0000-0001-5023-6300" }, { "id": "Khakoo-M-A", "name": { "family": "Khakoo", "given": "M. A." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Excitation of the lowest electronic transitions in ethanol by low-energy electrons", "ispublished": "pub", "full_text_status": "restricted", "keywords": "electron scattering, electronic excitation, differential cross sections", "note": "\u00a9 2016 IOP Publishing Ltd. \n\nReceived 29 April 2016, revised 3 August 2016. Accepted for publication 5 August 2016. Published 5 September 2016. \n\nMAK and LRH acknowledge support from National Science Foundation research grants NSF-RUI-AMO 1306742 and 0968874. This material is based in part upon work by VM and CW supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, under Award Number DE-FG02-97ER14814. VM and CW acknowledge use of the Jet Propulsion Laboratory's Supercomputing and Visualization Facility.", "abstract": "We report absolute differential and integral cross sections for electronic excitation of ethanol, by low-energy electron impact. Cross sections for low-lying excited states were measured at incident electron energies from 9 to 20 eV and at scattering angles from 5\u00b0 through 130\u00b0. Our results include cross sections for excitation of the 1^3A\" and 1^1A\" states as well as for the 2^3A\"+ 1^3A' and 2^1A\" + 2^1A'+ section sums. Corresponding calculations were also performed using the Schwinger multichannel method, within an 11-channel close-coupling scheme.", "date": "2016-09-28", "date_type": "published", "publication": "Journal of Physics B: Atomic, Molecular and Optical Physics", "volume": "49", "number": "18", "publisher": "IOP", "pagerange": "Art. No. 185201", "id_number": "CaltechAUTHORS:20160906-100353854", "issn": "0953-4075", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20160906-100353854", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "PHY-1306742" }, { "agency": "NSF", "grant_number": "PHY-0968874" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG02-97ER14814" } ] }, "doi": "10.1088/0953-4075/49/18/185201", "resource_type": "article", "pub_year": "2016", "author_list": "Hargreaves, L. R.; Khakoo, M. A.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/q58rf-fm221", "eprint_id": 67471, "eprint_status": "archive", "datestamp": "2023-08-20 11:27:38", "lastmod": "2023-10-18 21:13:08", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C-L", "name": { "family": "Winstead", "given": "Carl L." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Local orbitals in electron scattering calculations", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 2016 EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg. \n\nReceived: 08 March 2016; Revised: 13 April 2016; First online: 24 May 2016. \n\nContribution to the Topical Issue \"Advances in Positron\nand Electron Scattering\", edited by Paulo Limao-Vieira,\nGustavo Garcia, E. Krishnakumar, James Sullivan, Hajime\nTanuma and Zoran Petrovic. \n\nThis work was supported by the Chemical Sciences, Geosciences and Biosciences Divsion, Office of Basic Energy Sciences, Office of Science, US Department of Energy under Grant DE-FG02-97ER14814 and made use of the Jet Propulsion Laboratory's Supercomputing and Visualization Facility.", "abstract": "We examine the use of local orbitals to improve the scaling of calculations that incorporate target polarization in a description of low-energy electron-molecule scattering. After discussing the improved scaling that results, we consider the results of a test calculation that treats scattering from a two-molecule system using both local and delocalized orbitals. Initial results are promising.", "date": "2016-05", "date_type": "published", "publication": "European Physical Journal D", "volume": "70", "number": "5", "publisher": "Springer", "pagerange": "Art. No. 117", "id_number": "CaltechAUTHORS:20160531-080948497", "issn": "1434-6060", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20160531-080948497", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG02-97ER14814" } ] }, "doi": "10.1140/epjd/e2016-70178-5", "resource_type": "article", "pub_year": "2016", "author_list": "Winstead, Carl L. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/bsdek-kpf05", "eprint_id": 63930, "eprint_status": "archive", "datestamp": "2023-08-20 09:55:13", "lastmod": "2023-10-17 18:29:23", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Regeta-K", "name": { "family": "Regeta", "given": "Khrystyna" } }, { "id": "Allan-M", "name": { "family": "Allan", "given": "Michael" } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Ma\u0161\u00edn-Z", "name": { "family": "Ma\u0161\u00edn", "given": "Zden\u011bk" } }, { "id": "Gorfinkiel-J-D", "name": { "family": "Gorfinkiel", "given": "Jimena D." } } ] }, "title": "Resonance effects in elastic cross sections for electron scattering on pyrimidine: Experiment and theory", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2016 AIP Publishing. \n\nReceived 18 September 2015; accepted 24 November 2015; published online 8 January 2016. \n\nThis research is part of Project No. 200020-144367/1 of the Swiss National Science Foundation and of the COST Action No. CM1301 CELINA. This material is based in part upon work by C.W. and V.M. supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences,\nand Biosciences Division, under Award No. DE-FG02-97ER14814. C.W. and V.M. also acknowledge use of the Jet Propulsion Laboratory's Supercomputing and Visualization Facility. Initial R-matrix calculations were performed as part of the EPSRC funded UK-RAMP Project. Z.M. and J.D.G. acknowledge the support of the ARCHER eCSE01-013 project and the use of the VULCAN computer cluster at the Max-Born Institute.\n\n
Published - 1.4937790.pdf
", "abstract": "We measured differential cross sections for elastic (rotationally integrated) electron scattering on pyrimidine, both as a function of angle up to 180\u2218 at electron energies of 1, 5, 10, and 20 eV and as a function of electron energy in the range 0.1\u201314 eV. The experimental results are compared to the results of the fixed-nuclei Schwinger variational and R-matrix theoretical methods, which reproduce satisfactorily the magnitudes and shapes of the experimental cross sections. The emphasis of the present work is on recording detailed excitation functions revealing resonances in the excitation process. Resonant structures are observed at 0.2, 0.7, and 4.35 eV and calculations for different symmetries confirm their assignment as the X^2A^2, A^2B_1\u00c3^2B_1, and B\u02dc2B1B\u03032B1 shape resonances. As a consequence of superposition of coherent resonant amplitudes with background scattering the B^2B_1 shape resonance appears as a peak, a dip, or a step function in the cross sections recorded as a function of energy at different scattering angles and this effect is satisfactorily reproduced by theory. The dip and peak contributions at different scattering angles partially compensate, making the resonance nearly invisible in the integral cross section. Vibrationally integrated cross sections were also measured at 1, 5, 10 and 20 eV and the question of whether the fixed-nuclei cross sections should be compared to vibrationally elastic or vibrationally integrated cross section is discussed.", "date": "2016-01-14", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "144", "number": "2", "publisher": "American Institute of Physics", "pagerange": "Art. No. 024301", "id_number": "CaltechAUTHORS:20160125-110714256", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20160125-110714256", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Swiss National Science Foundation (SNSF)", "grant_number": "200020-144367/1" }, { "agency": "Swiss National Science Foundation (SNSF)", "grant_number": "CM1301 CELINA" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG02- 97ER14814" }, { "agency": "Engineering and Physical Sciences Research Council (EPSRC)" }, { "agency": "ARCHER", "grant_number": "eCSE01-013" } ] }, "doi": "10.1063/1.4937790", "primary_object": { "basename": "1.4937790.pdf", "url": "https://authors.library.caltech.edu/records/bsdek-kpf05/files/1.4937790.pdf" }, "resource_type": "article", "pub_year": "2016", "author_list": "Regeta, Khrystyna; Allan, Michael; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/w65r6-kfh49", "eprint_id": 61701, "eprint_status": "archive", "datestamp": "2023-08-20 08:47:08", "lastmod": "2023-10-25 15:40:12", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Sakaamini-A", "name": { "family": "Sakaamini", "given": "A." } }, { "id": "Navarro-C", "name": { "family": "Navarro", "given": "C." } }, { "id": "Cross-J", "name": { "family": "Cross", "given": "J." } }, { "id": "Hargreaves-L-R", "name": { "family": "Hargreaves", "given": "L. R." }, "orcid": "0000-0001-5023-6300" }, { "id": "Khakoo-M-A", "name": { "family": "Khakoo", "given": "M. A." } }, { "id": "Fedus-K", "name": { "family": "Fedus", "given": "Kamil" } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Low-energy elastic electron scattering form chloroethane, C_2H_5Cl", "ispublished": "pub", "full_text_status": "restricted", "keywords": "electron\u2013molecule scattering, chloroethane, ethyl chloride", "note": "\u00a9 2015 IOP Publishing Ltd. \n\nReceived 8 April 2015, revised 15 July 2015; Accepted for publication 5 August 2015; Published 4 September 2015. \n\nM A K and L R H acknowledge support from National Science Foundation research grants NSF-RUI-AMO 1306742 and 0968874. K F acknowledges the Fulbright Program for a fellowship to conduct this work at California State University, Fullerton. This material is based in part upon work by V M and C W supported by the U S Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, under Award Number DE-FG02-97ER14814. V M and C W acknowledge use of the Jet Propulsion Laboratory's Supercomputing and Visualization Facility.", "abstract": "We report theoretical as well as (normalized) experimental differential and integral cross sections for vibrationally elastic scattering of low-energy electrons from chloroethane, C_2H_5Cl, also known as ethyl chloride. The theoretical cross sections were computed using the Schwinger multichannel variational method in the single-channel approximation, with polarization effects included via virtual excitations. Cross section measurements were made at incident energies ranging from 1 to 30 eV and at scattering angles from 10\u00b0 to 125\u00b0. We compare our data to previous results for C_2H_5Cl and for the related molecule chloromethane.", "date": "2015-10-28", "date_type": "published", "publication": "Journal of Physics B: Atomic, Molecular and Optical Physics", "volume": "48", "number": "20", "publisher": "IOP", "pagerange": "Art. No. 205202", "id_number": "CaltechAUTHORS:20151029-072736864", "issn": "0953-4075", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151029-072736864", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "1306742" }, { "agency": "NSF", "grant_number": "0968874" }, { "agency": "Fulbright Foundation" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG02-97ER14814" } ] }, "doi": "10.1088/0953-4075/48/20/205202", "resource_type": "article", "pub_year": "2015", "author_list": "Sakaamini, A.; Navarro, C.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/x9b2e-ecz56", "eprint_id": 60688, "eprint_status": "archive", "datestamp": "2023-08-20 07:47:44", "lastmod": "2023-10-24 21:06:14", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Navarro-C", "name": { "family": "Navarro", "given": "C." } }, { "id": "Sakaamini-A", "name": { "family": "Sakaamini", "given": "A." } }, { "id": "Cross-J", "name": { "family": "Cross", "given": "J." } }, { "id": "Hargreaves-L-R", "name": { "family": "Hargreaves", "given": "L. R." }, "orcid": "0000-0001-5023-6300" }, { "id": "Khakoo-M-A", "name": { "family": "Khakoo", "given": "M. A." } }, { "id": "Fedus-K", "name": { "family": "Fedus", "given": "Kamil" } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Low-energy elastic electron scattering from chloromethane, CH_3Cl", "ispublished": "pub", "full_text_status": "restricted", "keywords": "electron\u2013molecule scattering, chloromethane, methyl chloride", "note": "\u00a9 2015 IOP Publishing Ltd. \n\nReceived 8 April 2015, revised 15 July 2015; Accepted for publication 24 July 2015; Published 18 August 2015. \n\nM A K and L R H acknowledge support from National Science Foundation research grants NSF-RUI-AMO 1306742 and 0968874. K F acknowledges the Fulbright Program for a fellowship to conduct this work at California State University, Fullerton. This material is based in part upon work by V M and C W supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, under Award Number DE-FG02-97ER14814. V M and C W acknowledge use of the Jet Propulsion Laboratory's Supercomputing and Visualization Facility.", "abstract": "We report theoretical as well as (normalized) experimental differential and integral cross sections for vibrationally elastic scattering of low-energy electrons from chloromethane, CH_3Cl, also known as methyl chloride. The theoretical cross sections were computed using the Schwinger multichannel variational method in the single-channel approximation, with polarization effects included via virtual excitations. Cross section measurements were made at incident energies ranging from 0.5 to 100 eV and at scattering angles from 5\u00b0 to 125\u00b0. We compare our data to earlier previous results for this molecule.", "date": "2015-08-18", "date_type": "published", "publication": "Journal of Physics B: Atomic, Molecular and Optical Physics", "volume": "48", "number": "19", "publisher": "IOP", "pagerange": "Art. No. 195202", "id_number": "CaltechAUTHORS:20151001-105448430", "issn": "0953-4075", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151001-105448430", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "1306742" }, { "agency": "NSF", "grant_number": "0968874" }, { "agency": "Fulbright Foundation" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG02-97ER14814" } ] }, "doi": "10.1088/0953-4075/48/19/195202", "resource_type": "article", "pub_year": "2015", "author_list": "Navarro, C.; Sakaamini, A.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/vrfaz-39c72", "eprint_id": 57961, "eprint_status": "archive", "datestamp": "2023-08-20 06:54:00", "lastmod": "2023-10-23 17:56:38", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Varela-K", "name": { "family": "Varela", "given": "K." } }, { "id": "Hargreaves-L-R", "name": { "family": "Hargreaves", "given": "L. R." }, "orcid": "0000-0001-5023-6300" }, { "id": "Ralphs-K", "name": { "family": "Ralphs", "given": "K." } }, { "id": "Khakoo-M-A", "name": { "family": "Khakoo", "given": "M. A." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "T. N." } }, { "id": "Orel-A-E", "name": { "family": "Orel", "given": "A. E." } } ] }, "title": "Excitation of the 4 lowest electronic transitions in methanol by low-energy electrons", "ispublished": "pub", "full_text_status": "restricted", "keywords": "electronic excitation, differential cross sections, electron scattering", "note": "\u00a9 2015 IOP Publishing Ltd. Received 23 December 2014, revised 22 March 2015. Accepted for publication 10 April 2015. Published 8 May 2015.\n\nMAK and LRH acknowledge support from National Science Foundation research grants NSF-RUI-AMO 1306742 and 0968874. This material is based in part upon work by VM and CW supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, under Award Number DE-FG02-97ER14814. VM and CW acknowledge use of the Jet Propulsion Laboratory\u02bcs Supercomputing and Visualization Facility. Work at University of California Lawrence Berkeley National Laboratory was performed under the auspices of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 and was supported by the U.S. DOE Office of Basic Energy Sciences, Division of Chemical Sciences. AEO acknowledges support by the National Science Foundation, with some of this material being based on work done while serving at the NSF.", "abstract": "We report differential and integral cross sections for electronic excitation of methanol by low-energy electron impact. Cross sections were measured for the four lowest-lying excited states at incident electron energies from 9 to 20 eV and at scattering angles from 5\u00b0 through 130\u00b0. The measured cross sections were normalized against previously reported elastic scattering data determined using the relative flow method. Corresponding cross-section calculations were carried out using the complex Kohn variational method within a 7-channel close-coupling scheme and using the Schwinger multichannel method within an 11-channel close-coupling scheme.", "date": "2015-06-14", "date_type": "published", "publication": "Journal of Physics B: Atomic, Molecular and Optical Physics", "volume": "48", "number": "11", "publisher": "IOP", "pagerange": "Art. No. 115208", "id_number": "CaltechAUTHORS:20150603-075250650", "issn": "0953-4075", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20150603-075250650", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "1306742" }, { "agency": "NSF", "grant_number": "0968874" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG02-97ER14814" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-AC02-05CH11231" } ] }, "doi": "10.1088/0953-4075/48/11/115208", "resource_type": "article", "pub_year": "2015", "author_list": "Varela, K.; Hargreaves, L. R.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/hkszg-k4w53", "eprint_id": 58182, "eprint_status": "archive", "datestamp": "2023-08-20 06:03:26", "lastmod": "2023-10-23 19:08:21", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Zimmermann-B", "name": { "family": "Zimmermann", "given": "B." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Southworth-S-H", "name": { "family": "Southworth", "given": "S. H." } }, { "id": "Kanter-E-P", "name": { "family": "Kanter", "given": "E. P." } }, { "id": "Kr\u00e4ssig-B", "name": { "family": "Kr\u00e4ssig", "given": "B." } }, { "id": "Wehlitz-H", "name": { "family": "Wehlitz", "given": "R." } } ] }, "title": "Dipole and nondipole photoionization of molecular hydrogen", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2015 American Physical Society.\n\nReceived 8 April 2015.\n\nWe thank the staff of the Synchrotron Radiation Center (SRC) for technical support. The SRC was previously supported by the National Science Foundation and the University of Wisconsin\u2013Madison. B.Z. thanks the Alexander von Humboldt Foundation for a Feodor Lynen fellowship. S.H.S., E.P.K., and B.K. were supported by the U.S. Department of Energy, Office of Science, Chemical Sciences, Geosciences, and Biosciences Division under Contract No. DE-AC02-\n06CH11357.\n\nPublished - PhysRevA.91.053410.pdf
", "abstract": "We describe a theoretical approach to molecular photoionization that includes first-order corrections to the dipole approximation. The theoretical formalism is presented and applied to photoionization of H_2 over the 20- to 180-eV photon energy range. The angle-integrated cross section \u03c3, the electric dipole anisotropy parameter \u03b2_e, the molecular alignment anisotropy parameter \u03b2_m, and the first-order nondipole asymmetry parameters \u03b3 and \u03b4 were calculated within the single-channel, static-exchange approximation. The calculated parameters are compared with previous measurements of \u03c3 and \u03b2_m and the present measurements of \u03b2_e and \u03b3+3\u03b4. The dipole and nondipole angular distribution parameters were determined simultaneously using an efficient, multiangle measurement technique. Good overall agreement is observed between the magnitudes and spectral variations of the calculated and measured parameters. The nondipole asymmetries of He 1s and Ne 2p photoelectrons were also measured in the course of this work.", "date": "2015-05", "date_type": "published", "publication": "Physical Review A", "volume": "91", "number": "5", "publisher": "American Physical Society", "pagerange": "Art. No. 053410", "id_number": "CaltechAUTHORS:20150611-095136116", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20150611-095136116", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "University of Wisconsin\u2013Madison" }, { "agency": "Alexander von Humboldt Foundation" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-AC02- 06CH11357" } ] }, "doi": "10.1103/PhysRevA.91.053410", "primary_object": { "basename": "PhysRevA.91.053410.pdf", "url": "https://authors.library.caltech.edu/records/hkszg-k4w53/files/PhysRevA.91.053410.pdf" }, "resource_type": "article", "pub_year": "2015", "author_list": "Zimmermann, B.; McKoy, V.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/75kbq-bze72", "eprint_id": 51575, "eprint_status": "archive", "datestamp": "2023-08-19 00:14:13", "lastmod": "2023-10-18 16:51:45", "type": "monograph", "metadata_visibility": "show", "creators": { "items": [ { "id": "Candler-G-V", "name": { "family": "Candler", "given": "G. V." } }, { "id": "Dimotakis-P-E", "name": { "family": "Dimotakis", "given": "P. E." } }, { "id": "Hornung-H-G", "name": { "family": "Hornung", "given": "H. G." }, "orcid": "0000-0002-4903-8419" }, { "id": "Leonard-A", "name": { "family": "Leonard", "given": "A." } }, { "id": "Meiron-D-I", "name": { "family": "Meiron", "given": "D. I." }, "orcid": "0000-0003-0397-3775" }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "B. V." } }, { "id": "Pullin-D-I", "name": { "family": "Pullin", "given": "D. I." } }, { "id": "Sturtevant-B", "name": { "family": "Sturtevant", "given": "B." } } ] }, "title": "Interaction of Chemistry, Turbulence, and Shock Waves in Hypervelocity Flow", "ispublished": "unpub", "full_text_status": "public", "note": "\u00a9 1996 California Institute of Technology.\n\nAnnual Progress Report Prepared for Air Force Office of Scientific Research.\n\nAFOSR URI GRANT G - F49620-93-1-0338.\n\nSubmitted - FM96-7.pdf
", "abstract": "Significant progress was made in the third year of an interdisciplinary experimental, numerical and theoretical program to extend the state of knowledge\nand understanding of the effects of chemical reactions in hypervelocity flows. The program addressed the key problems in aerothermochemistry that arise from.the interaction between the three strongly nonlinear effects:\nCompressibility; vorticity; and chemistry. Important new results included:\n\u2022 New data on transition in hypervelocity carbon dioxide flows\n\u2022 New method of free-piston shock tunnel operation for lower enthalpy\n\u2022 Accurate new method for computation of self-similar flows\n\u2022 New experimental data on flap-induced separation at high enthalpy\n\u2022 Insight into mechanisms active in reacting shear layers from comparison of experiment and computation\n\u2022 Extensive new data from Rayleigh scattering diagnostics of supersonic shear layer\n\u2022 Comparison of new experiments and computation of hypervelocity double-wedge flow yielded important differences \n\u2022 Further first-principles computations of electron collision cross-sections of CO, N_2 and NO\n\u2022 Good agreement between EFMO computation and experiment of flow over a cone at high incidence\n\u2022 Extension of LITA diagnostics to high temperature.", "date": "2014-11-11", "date_type": "published", "publisher": "California Institute of Technology", "id_number": "CaltechAUTHORS:20141111-111211793", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20141111-111211793", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "F49620-93-1-0338" } ] }, "other_numbering_system": { "items": [ { "id": "96-7", "name": "GALCIT FM" } ] }, "local_group": { "items": [ { "id": "Graduate-Aeronautical-Laboratories-(Fluid-Mechanics)" }, { "id": "GALCIT" } ] }, "doi": "10.7907/wbg4-ra84", "primary_object": { "basename": "FM96-7.pdf", "url": "https://authors.library.caltech.edu/records/75kbq-bze72/files/FM96-7.pdf" }, "resource_type": "monograph", "pub_year": "2014", "author_list": "Candler, G. V.; Dimotakis, P. E.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/ynnft-zzv47", "eprint_id": 52579, "eprint_status": "archive", "datestamp": "2023-08-20 03:37:38", "lastmod": "2023-10-18 20:59:55", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Kawarai-Y", "name": { "family": "Kawarai", "given": "Y." } }, { "id": "Weber-T", "name": { "family": "Weber", "given": "T." } }, { "id": "Azuma-Y", "name": { "family": "Azuma", "given": "Y." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Belkacem-A", "name": { "family": "Belkacem", "given": "A." } }, { "id": "Slaughter-D-S", "name": { "family": "Slaughter", "given": "D. S." } } ] }, "title": "Dynamics of the Dissociating Uracil Anion Following Resonant Electron Attachment", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2014 American Chemical Society.\n\nReceived: September 8, 2014; accepted: October 17, 2014;\npublished: October 17, 2014.\n\nThis material is based upon work supported by the U.S.\nDepartment of Energy, Office of Science, Office of Basic Energy Sciences, and by the Division of Chemical Sciences, Geosciences, and Biosciences under Contracts No. DE-AC02-05CH11231 (LBNL) and DE-FG02-97ER14814 (California Institute of Technology). The work of V.M. and C.W. made use of the Jet Propulsion Laboratory's Supercomputing and Visualization Facility. Y.A. acknowledges the Japan Society for the Promotion of Science for support through Grants-in-Aid for Scientific Research (No. 23600009).\n\nSupplemental Material - jz501907d_si_001.pdf
", "abstract": "We report a combined experimental and theoretical investigation of dissociative electron attachment (DEA) to the nucleobase uracil. Using ion momentum imaging experiments employing a DEA reaction microscope we have measured 3-dimensional momentum distributions of specific anionic fragments following DEA to uracil by 6 eV electrons. From the measured anion fragment kinetic energy we determine the possible dissociation pathways and the total kinetic energy release. We employ electronic structure and electron scattering calculations to determine the probability for electron attachment in the molecular frame. Combining these calculations with the imaging measurements, we reveal several key features of the coupled electronic and nuclear dynamics of DEA.", "date": "2014-11-06", "date_type": "published", "publication": "Journal of Physical Chemistry Letters", "volume": "5", "number": "21", "publisher": "American Chemical Society", "pagerange": "3854-3858", "id_number": "CaltechAUTHORS:20141211-090238246", "issn": "1948-7185", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20141211-090238246", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Department of Energy (DOE)", "grant_number": "DE-AC02-05CH11231" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG02-97ER14814" }, { "agency": "Japan Society for the Promotion of Science (JSPS)", "grant_number": "23600009" } ] }, "doi": "10.1021/jz501907d", "primary_object": { "basename": "jz501907d_si_001.pdf", "url": "https://authors.library.caltech.edu/records/ynnft-zzv47/files/jz501907d_si_001.pdf" }, "resource_type": "article", "pub_year": "2014", "author_list": "Kawarai, Y.; Weber, T.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/2jebp-zqw96", "eprint_id": 50225, "eprint_status": "archive", "datestamp": "2023-08-20 02:53:40", "lastmod": "2023-10-17 22:51:47", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Fedus-K", "name": { "family": "Fedus", "given": "Kamil" } }, { "id": "Navarro-C", "name": { "family": "Navarro", "given": "C." } }, { "id": "Hargreaves-L-R", "name": { "family": "Hargreaves", "given": "L. R." }, "orcid": "0000-0001-5023-6300" }, { "id": "Khakoo-M-A", "name": { "family": "Khakoo", "given": "M. A." } }, { "id": "Silva-F-M", "name": { "family": "Silva", "given": "F. M." } }, { "id": "Bettega-M-H-F", "name": { "family": "Bettega", "given": "M. H. F." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Low-energy elastic electron scattering from isobutanol and related alkyl amines", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2014 American Physical Society.\n\nReceived 30 June 2014; Published 8 September 2014.\n\nK.F. acknowledges the Fulbright Program for a fellowship\nto conduct this work at California State University, Fullerton. M.A.K. and L.R.H. acknowledge support from National Science Foundation research grants (Grants NSF-RUI-AMO No. 1306742 and No. 0968874). F.M.S. acknowledges support from the Brazilian agency Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior (CAPES). M.H.F.B. acknowledges support from the Brazilian agencies Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq) and FINEP (under project CTInfra). F.M.S. and M.H.F.B. also acknowledge computational support from Professor Carlos M. de Carvalho at LFTC-DFis-UFPR and at LCPAD-UFPR, and from CENAPAD-SP. The work of V.M. and C.W. is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under the Award Number DE-FG02-97ER14814 and made use of the Jet Propulsion Laboratory's Supercomputing and Visualization Facility.\n\nPublished - PhysRevA.90.032708.pdf
", "abstract": "Normalized experimental differential and integral cross sections for vibrationally elastic scattering of low-energy electrons from isobutanol (C_4H_9OH)are presented. The differential cross sections are measured at incident energies from 1 to 100 eV and scattering angles from 5\u00b0 to 130\u00b0. These cross sections are compared to earlier experimental and theoretical results for isobutanol and n-butanol, as well as to results for smaller alcohols and for alkanes. Further comparisons are made with calculated cross sections for isobutylamine (C_4H_9NH_2)and for smaller amines, including ethylamine (C_2H_5NH_2), dimethylamine (CH_3NHCH_3)the two C_3H_7NH_2 isomers n-propylamine and isopropylamine, and ethylene diamine (NH_2C_2H_4NH_2). The calculated cross sections are obtained using the Schwinger multichannel method. The comparisons illuminate the role of molecular structure in determining the angular distribution of resonantly scattered electrons.", "date": "2014-09-08", "date_type": "published", "publication": "Physical Review A", "volume": "90", "number": "3", "publisher": "American Physical Society", "pagerange": "Art. No. 032708", "id_number": "CaltechAUTHORS:20141007-100251887", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20141007-100251887", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Fulbright Program" }, { "agency": "NSF", "grant_number": "1306742" }, { "agency": "NSF", "grant_number": "0968874" }, { "agency": "Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior (CAPES) (Brazil)" }, { "agency": "Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq) (Brazil)" }, { "agency": "FINEP (Brazil)" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG02-97ER14814" } ] }, "doi": "10.1103/PhysRevA.90.032708", "primary_object": { "basename": "PhysRevA.90.032708.pdf", "url": "https://authors.library.caltech.edu/records/2jebp-zqw96/files/PhysRevA.90.032708.pdf" }, "resource_type": "article", "pub_year": "2014", "author_list": "Fedus, Kamil; Navarro, C.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/bvahm-q6528", "eprint_id": 45257, "eprint_status": "archive", "datestamp": "2023-08-20 00:02:50", "lastmod": "2023-10-26 17:54:31", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Hockett-P", "name": { "family": "Hockett", "given": "Paul" } }, { "id": "Schuurman-M", "name": { "family": "Schuurman", "given": "Michael" } } ] }, "title": "Time-Resolved Photoelectron Spectra of CS_2: Dynamics at Conical Intersections", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2014 American Physical Society.\n\nReceived 19 May 2013; revised manuscript received 6 January 2014; published 21 March 2014.\n\nThis work has been supported in part by the National\nScience Foundation (U.S.) under Grant No. CHE-\n0956610. These studies also made use of the resources\nof the Jet Propulsion Laboratory's Supercomputing and\nVisualization Facility. The authors thank A. Stolow for\nvaluable discussions.\n\nPublished - PhysRevLett.112.113007.pdf
", "abstract": "We report results of the application of a fully ab initio approach for simulating time-resolved molecular-frame\nphotoelectron angular distributions around conical intersections in CS_2. The technique employs\nwave packet densities obtained with the multiple spawning method in conjunction with geometry- and\nenergy-dependent photoionization matrix elements. The robust agreement of these results with measured\nmolecular-frame photoelectron angular distributions for CS_2 demonstrates that this technique can\nsuccessfully elucidate, and disentangle, the underlying nuclear and photoionization dynamics around\nconical intersections in polyatomic molecules.", "date": "2014-03-21", "date_type": "published", "publication": "Physical Review Letters", "volume": "112", "number": "11", "publisher": "American Physical Society", "pagerange": "Art. No. 113007", "id_number": "CaltechAUTHORS:20140428-161521757", "issn": "0031-9007", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20140428-161521757", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-0956610" } ] }, "doi": "10.1103/PhysRevLett.112.113007", "primary_object": { "basename": "PhysRevLett.112.113007.pdf", "url": "https://authors.library.caltech.edu/records/bvahm-q6528/files/PhysRevLett.112.113007.pdf" }, "resource_type": "article", "pub_year": "2014", "author_list": "Wang, Kwanghsi; McKoy, Vincent; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/n22dk-xd592", "eprint_id": 44637, "eprint_status": "archive", "datestamp": "2023-08-19 23:32:44", "lastmod": "2023-10-26 14:50:14", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Gauf-A", "name": { "family": "Gauf", "given": "A." } }, { "id": "Navarro-C", "name": { "family": "Navarro", "given": "C." } }, { "id": "Balch-G", "name": { "family": "Balch", "given": "G." } }, { "id": "Hargreaves-L-R", "name": { "family": "Hargreaves", "given": "L. R." }, "orcid": "0000-0001-5023-6300" }, { "id": "Khakoo-M-A", "name": { "family": "Khakoo", "given": "M. A." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Low-energy elastic electron scattering by acetaldehyde", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2014 American Physical Society. Received 6 January 2014; published 20 February 2014. This work was sponsored by the US National Science Foundation\nunder Grants No.PHY-0968873 and No. PHY-0968874.\nThe work of V.M. and C.W. was supported by the Chemical\nSciences, Geosciences and Biosciences Division, Office of\nBasic Energy Sciences, Office of Science, US Department\nof Energy under Grant No. DE-FG02-97ER14814 and made\nuse of the Jet Propulsion Laboratory's Supercomputing and\nVisualization Facility.\n\nPublished - PhysRevA.89.022708.pdf
", "abstract": "We report results from a combined experimental and computational study of low-energy electron interactions with acetaldehyde in the gas phase. Differential cross sections for elastic electron scattering were measured at selected incident energies from 1 to 50 eV, while corresponding first-principles calculations were carried out up to 30 eV. Integral and momentum-transfer cross sections were derived from the angle-differential data. The role of resonances in the scattering is examined and comparison is made to previous results for acetaldehyde and for its analogs, formamide and formic acid.", "date": "2014-02-20", "date_type": "published", "publication": "Physical Review A", "volume": "89", "number": "2", "publisher": "American Physical Society", "pagerange": "Art. No. 022708", "id_number": "CaltechAUTHORS:20140403-104111299", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20140403-104111299", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "PHY-0968873" }, { "agency": "NSF", "grant_number": "PHY-0968874" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG02-97ER14814" } ] }, "doi": "10.1103/PhysRevA.89.022708", "primary_object": { "basename": "PhysRevA.89.022708.pdf", "url": "https://authors.library.caltech.edu/records/n22dk-xd592/files/PhysRevA.89.022708.pdf" }, "resource_type": "article", "pub_year": "2014", "author_list": "Gauf, A.; Navarro, C.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/4msbx-7x312", "eprint_id": 39486, "eprint_status": "archive", "datestamp": "2023-08-19 20:30:18", "lastmod": "2023-10-24 16:51:02", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Ralphs-K", "name": { "family": "Ralphs", "given": "K." } }, { "id": "Serna-G", "name": { "family": "Serna", "given": "G." } }, { "id": "Hargreaves-L-R", "name": { "family": "Hargreaves", "given": "L. R." }, "orcid": "0000-0001-5023-6300" }, { "id": "Khakoo-M-A", "name": { "family": "Khakoo", "given": "M. A." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Excitation of the six lowest electronic transitions in water by 9\u201320 eV electrons", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 2013 IOP Publishing.\n\nReceived 3 April 2013; in final form 30 April 2013; Published 24 May 2013.\n\nThis work was sponsored by the US National Science\nFoundation under Grants PHY-0968873 and PHY-0968874. The work of VM and CW was supported by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, US Department of Energy under grant DE-FG02-97ER14814 and made use of the Jet Propulsion Laboratory's Supercomputing and Visualization Facility.", "abstract": "We report differential and integral cross sections for excitation of the ^(3)B_1, ^(1)B_1, ^(3)A_2, ^(1)A_2, ^(3)A_1 and ^(1)A_1 states of H_(2)O by 9\u201320 eV electrons. The measurements are taken by conventional differential electron energy loss spectroscopy techniques, while the calculations employ the Schwinger multichannel method within a ten-channel approximation. The new data are compared with previous experimental and theoretical results. The present measurements and calculations agree reasonably well both with each other and with prior theoretical efforts but show discrepancies with prior measurements. Reasons for those discrepancies are considered and discussed.", "date": "2013-06-28", "date_type": "published", "publication": "Journal of Physics B: Atomic and Molecular Physics", "volume": "46", "number": "12", "publisher": "IOP", "pagerange": "Art, No. 125201", "id_number": "CaltechAUTHORS:20130722-092516505", "issn": "0953-4075", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20130722-092516505", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "PHY-0968873" }, { "agency": "NSF", "grant_number": "PHY-0968874" }, { "agency": "Department of Energy (DOE) Chemical Sciences, Geosciences and Biosciences Division", "grant_number": "DE-FG02-97ER14814" } ] }, "doi": "10.1088/0953-4075/46/12/125201", "resource_type": "article", "pub_year": "2013", "author_list": "Ralphs, K.; Serna, G.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/2nrn4-9gq48", "eprint_id": 37213, "eprint_status": "archive", "datestamp": "2023-08-19 14:26:49", "lastmod": "2023-10-23 17:14:48", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Gauf-A", "name": { "family": "Gauf", "given": "A." } }, { "id": "Navarro-C", "name": { "family": "Navarro", "given": "C." } }, { "id": "Balch-G", "name": { "family": "Balch", "given": "G." } }, { "id": "Hargreaves-L-R", "name": { "family": "Hargreaves", "given": "L. R." }, "orcid": "0000-0001-5023-6300" }, { "id": "Khakoo-M-A", "name": { "family": "Khakoo", "given": "M. A." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Low-energy elastic electron scattering by acetylene", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2013 American Physical Society.\n\n\nReceived 5 December 2012; published 28 January 2013.\n\nThis work was sponsored by the US National Science Foundation\nunder Grants No. PHY-0968873 and No. PHY-0968874.\nThe work of V.M. and C.W. was supported by the Chemical\nSciences, Geosciences and Biosciences Division, Office of\nBasic Energy Sciences, Office of Science, US Department\nof Energy under Grant No. DE-FG02-97ER14814 and made\nuse of the Jet Propulsion Laboratory's Supercomputing and\nVisualization Facility.\n\nPublished - PhysRevA.87.012710.pdf
", "abstract": "We report measurements and first-principles calculations of the differential cross sections for elastic scattering of low-energy electrons by acetylene, C_2H_2, at collision energies from 1 to 100 eV, with an emphasis on energies near and below that of the \u03c0* shape resonance. The measurements cover angles from 5\u00b0 to 130\u00b0. We compare our results to previous experimental and theoretical values.", "date": "2013-01-28", "date_type": "published", "publication": "Physical Review A", "volume": "87", "number": "1", "publisher": "American Physical Society", "pagerange": "Art. No. 012710", "id_number": "CaltechAUTHORS:20130228-143806196", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20130228-143806196", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "PHY-0968873" }, { "agency": "NSF", "grant_number": "PHY-0968874" }, { "agency": "Department of Energy (DOE) Office of Basic Energy Sciences", "grant_number": "DE-FG02-97ER14814" } ] }, "doi": "10.1103/PhysRevA.87.012710", "primary_object": { "basename": "PhysRevA.87.012710.pdf", "url": "https://authors.library.caltech.edu/records/2nrn4-9gq48/files/PhysRevA.87.012710.pdf" }, "resource_type": "article", "pub_year": "2013", "author_list": "Gauf, A.; Navarro, C.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/y615k-kye92", "eprint_id": 62337, "eprint_status": "archive", "datestamp": "2023-08-19 13:25:41", "lastmod": "2023-10-25 17:04:10", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Hargreaves-L-R", "name": { "family": "Hargreaves", "given": "L. R." }, "orcid": "0000-0001-5023-6300" }, { "id": "Ralphs-K", "name": { "family": "Ralphs", "given": "K." } }, { "id": "Khakoo-M-A", "name": { "family": "Khakoo", "given": "M. A." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Cross sections for electronic excitation of water by low-energy electrons", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 2012 IOP Publishing Ltd. \n\nAccepted papers received: 10 September 2012. Published online: 5 November 2012.", "abstract": "New experimental and theoretical data are presented for excitation of the ^3B_1 and ^1B_1 states of water by low-energy (9-15 eV) electron impact.", "date": "2012-11-05", "date_type": "published", "publication": "Journal of Physics: Conference Series", "volume": "388", "number": "5", "publisher": "IOP", "pagerange": "Art. No. 052056", "id_number": "CaltechAUTHORS:20151123-142902634", "issn": "1742-6596", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151123-142902634", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1088/1742-6596/388/5/052056", "resource_type": "article", "pub_year": "2012", "author_list": "Hargreaves, L. R.; Ralphs, K.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/p2pdw-2g079", "eprint_id": 62353, "eprint_status": "archive", "datestamp": "2023-08-19 13:25:57", "lastmod": "2023-10-25 17:05:04", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Palihawadana-P-D", "name": { "family": "Palihawadana", "given": "P. D." } }, { "id": "Machacek-J-R", "name": { "family": "Machacek", "given": "J. R" } }, { "id": "Makochekanwa-C", "name": { "family": "Makochekanwa", "given": "C." } }, { "id": "Sullivan-J-P", "name": { "family": "Sullivan", "given": "J. P." } }, { "id": "Brunger-M-J", "name": { "family": "Brunger", "given": "M. J." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Garcia-G", "name": { "family": "Garcia", "given": "G." } }, { "id": "Blanco-F", "name": { "family": "Blanco", "given": "F." } }, { "id": "Buckman-S-J", "name": { "family": "Buckman", "given": "S. J." } } ] }, "title": "Electron and Positron Scattering from Pyrimidine", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 2012 IOP Publishing Ltd. \n\nAccepted papers received: 10 September 2012. Published online: 5 November 2012. \n\nThis work was supported by the Australian Research Council. The work of CW and VM was supported by the US-DOE and the JPL.", "abstract": "In this presentation we report the first low-energy measurements of elastic differential cross sections (DCS) for scattering of electrons (3-50 eV) by pyrimidine, along with cross sections calculated using the Schwinger multichannel variational technique (SMC), and a screening-corrected form of the independent-atom method, or the additivity rule, (SCAR). We also present total scattering, positronium formation, and differential cross sections recently measured at the positron beamline facility at the Australian National University, for positron (1-200 eV) scattering from pyrimidine.", "date": "2012-11-05", "date_type": "published", "publication": "Journal of Physics: Conference Series", "volume": "388", "number": "5", "publisher": "IOP", "pagerange": "Art. no. 052079", "id_number": "CaltechAUTHORS:20151124-080755358", "issn": "1742-6596", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151124-080755358", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Australian Research Council" }, { "agency": "Department of Energy (DOE)" }, { "agency": "JPL" } ] }, "doi": "10.1088/1742-6596/388/5/052079", "resource_type": "article", "pub_year": "2012", "author_list": "Palihawadana, P. D.; Machacek, J. R; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/ehj43-23t34", "eprint_id": 62339, "eprint_status": "archive", "datestamp": "2023-08-19 13:25:49", "lastmod": "2023-10-25 17:04:18", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lopes-M-C-A", "name": { "family": "Lopes", "given": "M. C. A." } }, { "id": "Silva-D-G-M", "name": { "family": "Silva", "given": "D. G. M." } }, { "id": "Bettega-M-H-F", "name": { "family": "Bettega", "given": "M. H. F." } }, { "id": "da-Costa-R-F", "name": { "family": "da Costa", "given": "R. F." } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "M. A. P." } }, { "id": "Khakoo-M-A", "name": { "family": "Khakoo", "given": "M. A." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Low Energy Electron Scattering from Fuels", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 2012 IOP Publishing Ltd. \n\nThis work was sponsored by the Brazilian Conselho Nacional de Desenvolvimento Cientifico e Tecnol\u00f3gico (CNPq), Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de Minas Gerais (FAPEMIG),\nFunda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo (FAPESP), Funda\u00e7\u00e3o Arauc\u00e1ria(Paran\u00e1 State Agency), Finep (under project CT-Infra), Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel\nSuperior (CAPES) and by the U.S. National Science Foundation through Grant No. PHY 0653452, under a collaborative program with CNPq-Brazil. Some of the computer calculations in Brazil were performed at the CENAPAD-SP.", "abstract": "In order to understand and optimize processes occurring during the ignition of plasma and its consequences in post-discharge for an internal combustion engine, especially considering the spark plug, we have produced in this work some basic information necessary to modeling spark ignition in alcohol-fuelled engines. Total cross sections of electron scattering by methanol and ethanol molecules in the energy range from 60 to 500 eV are reported, using the linear transmission method based on the Beer-Lambert law to first approximation. Additionally to that, measurements and calculations of differential cross sections for elastic low-energy (rotationally unresolved) electron scattering were also discussed, for impact energies of 1, 2, 5, 10, 15, 20, 30, 50, and 100 eV and for scattering angles of 5\u00b0\u2013130\u00b0. The measurements were obtained using the relative flow method with an aperture source, and calculations using two different implementations of the Schwinger multichannel method, one that takes all electrons into account and is adapted for parallel computers, and another that uses pseudopotentials and considers only the valence electrons.", "date": "2012-11-05", "date_type": "published", "publication": "Journal of Physics: Conference Series", "volume": "388", "publisher": "IOP", "pagerange": "Art. No. 012014", "id_number": "CaltechAUTHORS:20151123-142903198", "issn": "1742-6596", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151123-142903198", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq)" }, { "agency": "Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de Minas Gerais (FAPEMIG)" }, { "agency": "Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo (FAPESP)" }, { "agency": "Financiadora de Estudos e Projetos (FINEP)", "grant_number": "CT-Infra" }, { "agency": "Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior (CAPES)" }, { "agency": "NSF", "grant_number": "PHY-0653452" }, { "agency": "Centro Nacional de Processamento de Alto Desempenho em S\u00e3o Paulo (CENAPAD-SP)" } ] }, "doi": "10.1088/1742-6596/388/1/012014", "resource_type": "article", "pub_year": "2012", "author_list": "Lopes, M. C. A.; Silva, D. G. M.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/grjs3-d8337", "eprint_id": 62333, "eprint_status": "archive", "datestamp": "2023-08-19 13:23:01", "lastmod": "2023-10-25 17:03:56", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Allan-M", "name": { "family": "Allan", "given": "Michael" } }, { "id": "May-O", "name": { "family": "May", "given": "Olivier" } }, { "id": "Fedor-Juraj", "name": { "family": "Fedor", "given": "Juraj" } }, { "id": "Ib\u01cenescu-B-C", "name": { "family": "Ib\u01cenescu", "given": "Bogdan C." } }, { "id": "Andri\u0107-L", "name": { "family": "Andri\u0107", "given": "Lidija" } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Absolute cross sections for electron collisions with diacetylene: Elastic scattering, vibrational excitation and dissociative attachment", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 2012 Institute of Physics. \n\nAccepted papers received: 10 September 2012. Published online: 5 November 2012.", "abstract": "We present absolute experimental cross sections for elastic scattering, vibrational excitation by electron\nimpact and for dissociative electron attachment to 1,3-butadiyne, as well as calculations of the elastic cross\nsections.", "date": "2012-11", "date_type": "published", "publication": "Journal of Physics: Conference Series", "volume": "388", "number": "5", "publisher": "IOP", "pagerange": "Art. No. 052082", "id_number": "CaltechAUTHORS:20151123-120628848", "issn": "1742-6596", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151123-120628848", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1088/1742-6596/388/5/052082", "resource_type": "article", "pub_year": "2012", "author_list": "Allan, Michael; May, Olivier; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/jfawg-jzr65", "eprint_id": 35338, "eprint_status": "archive", "datestamp": "2023-08-19 13:15:18", "lastmod": "2023-10-20 16:07:19", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Hargreaves-L-R", "name": { "family": "Hargreaves", "given": "L." }, "orcid": "0000-0001-5023-6300" }, { "id": "Ralphs-K", "name": { "family": "Ralphs", "given": "K." } }, { "id": "Serna-G", "name": { "family": "Serna", "given": "G." } }, { "id": "Khakoo-M-A", "name": { "family": "Khakoo", "given": "M. A." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Excitation of the \u1fb6^3B_1 and \u00c3^1B_1 states of H_2O by low-energy electron impact", "ispublished": "pub", "full_text_status": "restricted", "keywords": "Atomic and molecular physics", "note": "\u00a9 2012 Institute of Physics Publishing Ltd. Received 26 June 2012, in final form 21 August 2012. Published 12 September 2012. This work was sponsored by the US National Science Foundation under Grants PHY 0653452 (MAK) and PHY\n0653396 (VM and CW). The work of VM and CW was supported by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, US Department of Energy, and made use of the Jet\nPropulsion Laboratory's Supercomputing and Visualization\nFacility.", "abstract": "We report measured and calculated differential cross-sections for inelastic scattering of low-energy electrons by water leading to excitation of the dissociative (1b_1 \u2192 4\u0251_1) ^(1,3)B_1 states. The measurements were taken using conventional energy-loss spectroscopy at incident energies of 9, 10, 12, 15, and 20 eV for scattering angles from 10\u25e6 to 130\u25e6. The calculations were carried out using the Schwinger multichannel method, with a Born-dipole correction\napplied in the singlet excitation channel. Integral excitation cross sections for the \u1fb6^3B_1 and \u00c3^1B_1 states are also derived from the differential cross section results.", "date": "2012-10-28", "date_type": "published", "publication": "Journal of Physics B: Atomic and Molecular Physics", "volume": "45", "number": "20", "publisher": "IOP", "pagerange": "Art. No. 201001", "id_number": "CaltechAUTHORS:20121107-142346905", "issn": "0953-4075", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20121107-142346905", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "PHY 0653452" }, { "agency": "NSF", "grant_number": "PHY 0653396" }, { "agency": "Department of Energy (DOE) Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science" } ] }, "doi": "10.1088/0953-4075/45/20/201001", "resource_type": "article", "pub_year": "2012", "author_list": "Hargreaves, L.; Ralphs, K.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/vcr3c-wb379", "eprint_id": 35161, "eprint_status": "archive", "datestamp": "2023-08-19 13:10:24", "lastmod": "2023-10-20 15:46:50", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Arasaki-Yasuki", "name": { "family": "Arasaki", "given": "Yasuki" } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Takatsuka-Kazuo", "name": { "family": "Takatsuka", "given": "Kazuo" } } ] }, "title": "Nuclear and electron dynamics from femto- and subfemto-second time-resolved photoelectron angular distributions", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 2012 IOP Publishing Ltd.\n\nReceived 29 March 2012, in final form 12 June 2012.\nPublished 24 September 2012.\n\nThis work was supported in part by a grant-in-aid for\nBasic Science from the Ministry of Education, Culture,\nSports, Science and Technology of Japan. VM and KW\nacknowledge support by the National Science Foundation\nunder grant CHE-0956610. These studies also made use of the\nresources of the Jet Propulsion Laboratory's Supercomputing\nand Visualization Facility.", "abstract": "We explore the application of a quantum vibrational wavepacket dynamics formulation of femtosecond energy- and angle-resolved photoelectron spectroscopy to the study of nuclear and electron dynamics. The formulation incorporates geometry- and energy-dependent photoionization matrix elements and is well suited for studies of nonadiabatic dynamics where nuclear and electronic degrees of freedom are coupled. In this paper we explore two aspects of angle-resolved pump\u2013probe photoelectron spectroscopy, using NO_2 and NaI as examples. The first is a refinement of femtosecond photoelectron spectroscopy in which the time derivative of the velocity map image is seen to more readily characterize the nuclear wavepacket dynamics in non-adiabatic regions. The other is an analysis to extract the effects of electronic-state fluctuation from sub-femtosecond scale photoelectron dynamics. Within the framework of the Born\u2013Huang (Oppenheimer) expansion where the total wavefunction is expressed in products of stationary-state electronic wavefunctions and time-dependent nuclear wavepackets, we seek to identify how the effect of electron dynamics might be manifested in principle.", "date": "2012-10-14", "date_type": "published", "publication": "Journal of Physics B: Atomic and Molecular Physics", "volume": "45", "number": "19", "publisher": "IOP", "pagerange": "Art. No. 194006", "id_number": "CaltechAUTHORS:20121029-134918353", "issn": "0953-4075", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20121029-134918353", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Ministry of Education, Culture, Sports, Science and Technology (MEXT)" }, { "agency": "NSF", "grant_number": "CHE-0956610" } ] }, "doi": "10.1088/0953-4075/45/19/194006", "resource_type": "article", "pub_year": "2012", "author_list": "Arasaki, Yasuki; Wang, Kwanghsi; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/kfsyf-gk288", "eprint_id": 32029, "eprint_status": "archive", "datestamp": "2023-08-19 11:02:48", "lastmod": "2023-10-17 22:22:38", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Gauf-A", "name": { "family": "Gauf", "given": "A." } }, { "id": "Hargreaves-L-R", "name": { "family": "Hargreaves", "given": "L. R." }, "orcid": "0000-0001-5023-6300" }, { "id": "Jo-A", "name": { "family": "Jo", "given": "A." } }, { "id": "Tanner-J", "name": { "family": "Tanner", "given": "J." } }, { "id": "Khakoo-M-A", "name": { "family": "Khakoo", "given": "M. A." } }, { "id": "Walls-T", "name": { "family": "Walls", "given": "T." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Low-energy electron scattering by tetrahydrofuran", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2012 American Physical Society. Received 4 March 2012; published 29 May 2012. This work was sponsored by the US National Science Foundation under Grants No. PHY 0653452 (M.A.K.) and No. PHY 0653396 (V.M. and C.W.). The work of V.M. and C.W. was supported by the Chemical Sciences, Geosciences and\nBiosciences Division, Office of Basic Energy Sciences, Office\nof Science, US Department of Energy, and made use of the Jet\nPropulsion Laboratory's Supercomputing and Visualization\nFacility.\n\nPublished - Gauf2012p18584Phys_Rev_A.pdf
", "abstract": "Cross sections for elastic scattering of low-energy electrons by tetrahydrofuran, a prototype for the furanose ring found in the backbone of DNA, have been measured and calculated over a wide energy range, with an emphasis on energies below 6 eV, where previous data are scarce. The measurements employ a thin-aperture version of the relative-flow method, while the calculations employ the Schwinger multichannel method with an extensive treatment of polarization effects. Comparisons with earlier results, both experimental and theoretical, are presented and discussed. A proper accounting for the strong permanent electric dipole of tetrahydrofuran is found to be essential to obtaining reliable cross sections, especially at energies below 5 eV.", "date": "2012-05-29", "date_type": "published", "publication": "Physical Review A", "volume": "85", "number": "5", "publisher": "American Physical Society", "pagerange": "Art. No. 052717", "id_number": "CaltechAUTHORS:20120622-093821928", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120622-093821928", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "PHY 0653452" }, { "agency": "NSF", "grant_number": "PHY 0653396" }, { "agency": "Department of Energy (DOE) Chemical Sciences, Geosciences and Biosciences Division" } ] }, "doi": "10.1103/PhysRevA.85.052717", "primary_object": { "basename": "Gauf2012p18584Phys_Rev_A.pdf", "url": "https://authors.library.caltech.edu/records/kfsyf-gk288/files/Gauf2012p18584Phys_Rev_A.pdf" }, "resource_type": "article", "pub_year": "2012", "author_list": "Gauf, A.; Hargreaves, L. R.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/y1m8p-56b55", "eprint_id": 62357, "eprint_status": "archive", "datestamp": "2023-08-19 09:17:38", "lastmod": "2023-10-25 17:05:12", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Low-energy electron collisions with biomolecules", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 2012 IOP Publishing Ltd. \n\nAccepted papers received: 10 September 2012. Published online: 5 November 2012. \n\nThis work was supported by the Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, US Department of Energy under Grant No.DE-FG02-97ER14814, and in part by the US National Science Foundation under Grants No. 0653396 and 0968873. Calculations employed the Supercomputing and Visualization Facility at the Jet Propulsion Laboratory. We warmly acknowledge the contributions of theoretical and experimental collaborators to various aspects of the work reported here. In particular, work on the alcohols has been carried out within a Brazil\u2013US joint project including Profs M H F Bettega, M A Khakoo, M A P Lima, M C A Lopes, and M T do N Varella, along with their respective research groups, while portions of the DNA-related work were carried out jointly with Profs M J Brunger, S J Buckman, and S d'A Sanchez, and their associates.", "abstract": "We report recent progress in applying the Schwinger multichannel computational method to the interactions of slow electrons with biomolecules. Calculations on constituents of DNA, including nucleobases, phosphate esters, and models of the backbone sugar, have provided\ninsight into the nature of the low-energy shape resonances, and thereby into possible sites and mechanisms for electron attachment that may lead to strand-breaking. At the same time, more approximate calculations on larger assemblies such as nucleosides and deoxyadenosine monophosphate indicate how the resonance properties of the subunits will or will not persist in DNA itself. We are pursuing a similar strategy for another major class of biomolecules, the proteins, by beginning with fixed-nuclei studies of the constituent amino acids; here we present preliminary results for the simplest amino acid, glycine. We also describe efforts directed at an improved understanding electron collisions with alcohols, which, in addition to basic scientific interest, may prove useful in the modeling of ignition and combustion within biofuel-powered engines.", "date": "2012", "date_type": "published", "publication": "Journal of Physics: Conference Series", "volume": "388", "publisher": "IOP", "pagerange": "Art. No. 012017", "id_number": "CaltechAUTHORS:20151124-091802579", "issn": "1742-6596", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151124-091802579", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG02-97ER14814" }, { "agency": "NSF", "grant_number": "CHE-0653396" }, { "agency": "NSF", "grant_number": "CHE-0968873" } ] }, "doi": "10.1088/1742-6596/388/1/012017", "resource_type": "article", "pub_year": "2012", "author_list": "Winstead, Carl and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/2rrzq-ath75", "eprint_id": 37591, "eprint_status": "archive", "datestamp": "2023-08-19 09:14:43", "lastmod": "2023-10-23 17:49:59", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Low-energy electron collisions with biomolecules", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2012 Published under licence by IOP Publishing Ltd.\n\n\nThis work was supported by the Chemical Sciences, Geosciences, and Biosciences Division,\nOffice of Basic Energy Sciences, Office of Science, US Department of Energy under Grant No.\nDE-FG02-97ER14814, and in part by the US National Science Foundation under Grants No.\n0653396 and 0968873. Calculations employed the Supercomputing and Visualization Facility at\nthe Jet Propulsion Laboratory. We warmly acknowledge the contributions of theoretical and\nexperimental collaborators to various aspects of the work reported here. In particular, work\non the alcohols has been carried out within a Brazil\u2013US joint project including Profs M H F\nBettega, M A Khakoo, M A P Lima, M C A Lopes, and M T do N Varella, along with their\nrespective research groups, while portions of the DNA-related work were carried out jointly with\nProfs M J Brunger, S J Buckman, and S d'A Sanchez, and their associates.\n\nPublished - 1742-6596_388_1_012017.pdf
", "abstract": "We report recent progress in applying the Schwinger multichannel computational method to the interactions of slow electrons with biomolecules. Calculations on constituents of DNA, including nucleobases, phosphate esters, and models of the backbone sugar, have provided insight into the nature of the low-energy shape resonances, and thereby into possible sites and mechanisms for electron attachment that may lead to strand-breaking. At the same time, more approximate calculations on larger assemblies such as nucleosides and deoxyadenosine monophosphate indicate how the resonance properties of the subunits will or will not persist in DNA itself. We are pursuing a similar strategy for another major class of biomolecules, the proteins, by beginning with fixed-nuclei studies of the constituent amino acids; here we present preliminary results for the simplest amino acid, glycine. We also describe efforts directed at an improved understanding electron collisions with alcohols, which, in addition to basic scientific interest, may prove useful in the modeling of ignition and combustion within biofuel-powered engines.", "date": "2012", "date_type": "published", "publication": "Journal of Physics Conference Series", "volume": "388", "publisher": "IOP", "pagerange": "Art. No. 012017", "id_number": "CaltechAUTHORS:20130321-141710558", "issn": "1742-6588", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20130321-141710558", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG02-97ER14814" }, { "agency": "NSF", "grant_number": "0653396" }, { "agency": "NSF", "grant_number": "0968873" } ] }, "doi": "10.1088/1742-6596/388/1/012017", "primary_object": { "basename": "1742-6596_388_1_012017.pdf", "url": "https://authors.library.caltech.edu/records/2rrzq-ath75/files/1742-6596_388_1_012017.pdf" }, "resource_type": "article", "pub_year": "2012", "author_list": "Winstead, Carl and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/jzt99-shx94", "eprint_id": 28677, "eprint_status": "archive", "datestamp": "2023-08-19 08:53:18", "lastmod": "2023-10-24 18:04:33", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Palihawadana-P", "name": { "family": "Palihawadana", "given": "Prasanga" } }, { "id": "Sullivan-J", "name": { "family": "Sullivan", "given": "James" } }, { "id": "Brunger-M", "name": { "family": "Brunger", "given": "Michael" } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Garcia-G", "name": { "family": "Garcia", "given": "Gustavo" } }, { "id": "Blanco-F", "name": { "family": "Blanco", "given": "F." } }, { "id": "Buckman-S", "name": { "family": "Buckman", "given": "Stephen" } } ] }, "title": "Low-energy elastic electron interactions with pyrimidine", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2011 American Physical Society. Received 28 August 2011; published 2 December 2011. The Support of the Australian Research Council, The International Science Linkage program of the Australian Government, the Spanish Ministerio de Ciencia e Innovaci\u00f3n (Project FIS2009-10245), and the EU Framework Programme (COST Action MP1002) is gratefully acknowledged. The work of V.M. and C.W. was supported by the Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, US Department of Energy under Grant No.DE-FG02-97ER14814, and employed the Supercomputing and Visualization Facility at the Jet Propulsion Laboratory.\n\nPublished - Palihawadana2011p16648Phys_Rev_A.pdf
", "abstract": "We present results of measurements and calculations of elastic electron scattering from pyrimidine in the energy range 3\u201350 eV. Absolute differential and integral elastic cross sections have been measured using a crossed electron-molecule beam spectrometer and the relative flow technique. The measured cross sections are compared with results of calculations using the well-known Schwinger variational technique and an independent-atom model. Agreement between the measured differential cross sections and the results of the Schwinger calculations is good at lower energies but less satisfactory at higher energies where inelastic channels that should be open are kept closed in the calculations.", "date": "2011-12-02", "date_type": "published", "publication": "Physical Review A", "volume": "84", "number": "6", "publisher": "American Physical Society", "pagerange": "Art. No. 062702", "id_number": "CaltechAUTHORS:20120105-132233160", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120105-132233160", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Australian Research Council" }, { "agency": "Australian Government International Science Linkage Program" }, { "agency": "Spanish Ministerio de Ciencia e Innovaci\u00f3n", "grant_number": "FIS2009-10245" }, { "agency": "EU Framework Programme", "grant_number": "MP1002" }, { "agency": "Department of Energy (DOE) Office of Basic Energy Sciences", "grant_number": "DE-FG02-97ER14814" } ] }, "doi": "10.1103/PhysRevA.84.062702", "primary_object": { "basename": "Palihawadana2011p16648Phys_Rev_A.pdf", "url": "https://authors.library.caltech.edu/records/jzt99-shx94/files/Palihawadana2011p16648Phys_Rev_A.pdf" }, "resource_type": "article", "pub_year": "2011", "author_list": "Palihawadana, Prasanga; Sullivan, James; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/7a1we-8p554", "eprint_id": 24211, "eprint_status": "archive", "datestamp": "2023-08-19 07:09:32", "lastmod": "2023-10-23 20:23:28", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Allan-M", "name": { "family": "Allan", "given": "M." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Absolute angle-differential elastic cross sections for electron collisions with diacetylene", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2011 American Physical Society. Received 7 April 2011; published 14 June 2011. We thank Professor John P. Maier and Jacques Lecoultre for a generous sample of diacetylene. The research of M.A. is part of Project No. 200020-131962/1 of the Swiss National Science Foundation, of project SBF No. C07.0018 of the State Secretariat for Education and Research, and of COST Action CM0601. The work of V.M. and C.W. was supported by the Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, US Department of Energy under Grant No. DE-FG02-97ER14814 and employed the facilities of the Supercomputing and Visualization Facility at the Jet Propulsion Laboratory.\n\nPublished - Allan2011p14280Phys_Rev_A.pdf
", "abstract": "We report measured and calculated differential elastic cross sections for collisions of low-energy electrons with diacetylene (1,3-butadiyne). A generally satisfactory agreement between theory and experiment has been found. The calculated cross sections provide interesting insight into the underlying resonant structure.", "date": "2011-06-14", "date_type": "published", "publication": "Physical Review A", "volume": "83", "number": "6", "publisher": "American Physical Society", "pagerange": "Art. No. 062703", "id_number": "CaltechAUTHORS:20110624-151829741", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20110624-151829741", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Swiss National Science Foundation", "grant_number": "200020-131962/1" }, { "agency": "State Secretariat for Education and Research", "grant_number": "C07.0018" }, { "agency": "COST Action", "grant_number": "CM0601" }, { "agency": "Department of Energy (DOE) Office of Basic Energy Sciences, Office of Science", "grant_number": "DE-FG02-97ER14814" } ] }, "doi": "10.1103/PhysRevA.83.062703", "primary_object": { "basename": "Allan2011p14280Phys_Rev_A.pdf", "url": "https://authors.library.caltech.edu/records/7a1we-8p554/files/Allan2011p14280Phys_Rev_A.pdf" }, "resource_type": "article", "pub_year": "2011", "author_list": "Allan, M.; Winstead, C.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/ha9dc-v1z36", "eprint_id": 23703, "eprint_status": "archive", "datestamp": "2023-08-19 04:51:03", "lastmod": "2023-10-23 19:52:26", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Arasaki-Yasuki", "name": { "family": "Arasaki", "given": "Yasuki" } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Takatsuka-Kazuo", "name": { "family": "Takatsuka", "given": "Kazuo" } } ] }, "title": "Monitoring the effect of a control pulse on a conical intersection by time-resolved photoelectron spectroscopy", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2011 the Owner Societies. Received 28 Oct 2010, Accepted 12 Jan 2011. First published on the web 02 Feb 2011. This work was supported in part by a Grant-in-Aid for Basic\nScience from the Ministry of Education, Culture, Sports,\nScience and Technology of Japan. VM and KW acknowledge\nsupport by the National Science Foundation under grant\nCHE-0956610. These studies also made use of the resources\nof the Jet Propulsion Laboratory's Supercomputing and\nVisualization Facility.\n\nPublished - Arasaki2011p13814Physical_Chemistry_Chemical_Physics.pdf
Published - c0cp02302g.pdf
", "abstract": "We have previously shown how femtosecond angle- and energy-resolved photoelectron spectroscopy can be used to monitor quantum wavepacket bifurcation at an avoided crossing or conical intersection and also how a symmetry-allowed conical intersection can be effectively morphed into an avoided crossing by photo-induced symmetry breaking. The latter result suggests that varying the parameters of a laser to modify a conical intersection might control the rate of passage of wavepackets through such regions, providing a gating process for different chemical products. In this paper, we show with full quantum mechanical calculations that such optical control of conical intersections can actually be monitored in real time with femtosecond angle- and energy-resolved photoelectron spectroscopy. In turn, this suggests that one can optimally control the gating process at a conical intersection by monitoring the photoelectron velocity map images, which should provide far more efficient and rapid optimal control than measuring the ratio of products. To demonstrate the sensitivity of time-resolved photoelectron spectra for detecting the consequences of such optical control, as well as for monitoring how the wavepacket bifurcation is affected by the control, we report results for quantum wavepackets going through the region of the symmetry-allowed conical intersection between the first two ^2A\u2032 states of NO_2 that is transformed to an avoided crossing. Geometry- and energy-dependent photoionization matrix elements are explicitly incorporated in these studies. Time-resolved photoelectron angular distributions and photoelectron images are seen to systematically reflect the effects of the control pulse.", "date": "2011", "date_type": "published", "publication": "Physical Chemistry Chemical Physics", "volume": "13", "number": "19", "publisher": "Royal Society of Chemistry", "pagerange": "8681-8689", "id_number": "CaltechAUTHORS:20110518-084818472", "issn": "1463-9076", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20110518-084818472", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Ministry of Education, Culture, Sports, Science and Technology (MEXT)" }, { "agency": "NSF", "grant_number": "CHE-0956610" } ] }, "doi": "10.1039/C0CP02302G", "primary_object": { "basename": "Arasaki2011p13814Physical_Chemistry_Chemical_Physics.pdf", "url": "https://authors.library.caltech.edu/records/ha9dc-v1z36/files/Arasaki2011p13814Physical_Chemistry_Chemical_Physics.pdf" }, "related_objects": [ { "basename": "c0cp02302g.pdf", "url": "https://authors.library.caltech.edu/records/ha9dc-v1z36/files/c0cp02302g.pdf" } ], "resource_type": "article", "pub_year": "2011", "author_list": "Arasaki, Yasuki; Wang, Kwanghsi; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/599e8-e3g09", "eprint_id": 22606, "eprint_status": "archive", "datestamp": "2023-08-19 04:49:32", "lastmod": "2023-10-23 17:03:16", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Hargreaves-L-R", "name": { "family": "Hargreaves", "given": "L. R." }, "orcid": "0000-0001-5023-6300" }, { "id": "Lohmann-B", "name": { "family": "Lohmann", "given": "B." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Elastic scattering of intermediate-energy electrons from C_(60) molecules", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2010 American Physical Society. Received 11 November 2010; published 30 December 2010. L.R.H. and B.L. acknowledge funding of this research by\nthe Australian Research Council, under its Centre of Excellence\nprogram. The work of C.W. and V.M. was supported\nby the Chemical Sciences, Geosciences, and Biosciences\nDivision, Office of Basic Energy Sciences, Office of Science,\nUS Department of Energy, and made use of the Jet Propulsion\nLaboratory's Supercomputing and Visualization Facility.\n\nPublished - Hargreaves2010p12698Phys_Rev_A.pdf
", "abstract": "Experimental and calculated differential cross sections for elastic scattering of electrons by C_(60) molecules at collision energies of 100 to 500 eV are reported. The elastic differential cross sections were measured in a standard crossed-beam apparatus, while the calculations were performed employing the Schwinger multichannel technique at the static-exchange level. Diffraction effects, some due to the overall spherical-cage structure and some to scattering by individual C atoms, are observed in both the measured and calculated cross sections.", "date": "2010-12-30", "date_type": "published", "publication": "Physical Review A", "volume": "82", "number": "6", "publisher": "American Physical Society", "pagerange": "Art. No. 062716", "id_number": "CaltechAUTHORS:20110302-103227347", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20110302-103227347", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Australian Research Council (ARC)" }, { "agency": "Department of Energy (DOE) Office of Basic Energy Sciences" } ] }, "doi": "10.1103/PhysRevA.82.062716", "primary_object": { "basename": "Hargreaves2010p12698Phys_Rev_A.pdf", "url": "https://authors.library.caltech.edu/records/599e8-e3g09/files/Hargreaves2010p12698Phys_Rev_A.pdf" }, "resource_type": "article", "pub_year": "2010", "author_list": "Hargreaves, L. R.; Lohmann, B.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/9bnzr-acr42", "eprint_id": 22565, "eprint_status": "archive", "datestamp": "2023-08-19 04:34:09", "lastmod": "2023-10-23 17:00:33", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Bettega-M-H-F", "name": { "family": "Bettega", "given": "M. H. F." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Low-energy electron scattering from C_4H_9OH isomers", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2010 The American Physical Society. Received 2 November 2010; published 14 December 2010. This work was funded through a collaborative program by the US National Science Foundation under Grants No. PHY 0653452 and No. PHY 0653396 and by the Brazilian Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u03ccgico (CNPq) under Project No. 490415-2007\u20135. M.H.F.B. also acknowledges support from the Paran\u00e1 State Agency Funda\u00e7\u00e3o Arauc\u00e1ria and from FINEP (under Project No. CT-Infra), as\nwell as computational support from Professor Carlos M. de\nCarvalho at DFis\u2013UFPR and at LCPAD\u2013UFPR. Work by\nV.M. and C.W. was also supported by the Chemical Sciences,\nGeosciences, and Biosciences Division, Office of BasicEnergy\nSciences, Office of Science, US Department of Energy. The\nauthors acknowledge the use of the Jet Propulsion Laboratory's Supercomputing and Visualization Facility, where the present calculations were performed.\n\nPublished - Bettega2010p12689Phys_Rev_A.pdf
", "abstract": "We present differential, integral, and momentum-transfer cross sections for elastic scattering of low-energy electrons by three butanol isomers, isobutanol, t-butanol, and 2-butanol. Our results were calculated with the Schwinger multichannel method in the static-exchange plus polarization approximation for collision energies from 1 to 50 eV. The present results are compared with previous calculations and measurements for the remaining C_4H_9OH isomer, n-butanol [Khakoo et al., Phys. Rev. A 78, 062714 (2008)]. Distinctive behavior is observed in the differential cross sections at collision energies between 5 and 10 eV. In particular, whereas n-butanol exhibits an f-wave scattering pattern, the other isomers exhibit d-wave behavior. A similar pattern is found in the related alkanes when comparing straight-chain versus branched isomers. We discuss the possible connection of this behavior to shape resonances that influence the scattering.", "date": "2010-12", "date_type": "published", "publication": "Physical Review A", "volume": "82", "number": "6", "publisher": "American Physical Society", "pagerange": "Art. No. 062709", "id_number": "CaltechAUTHORS:20110301-084205729", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20110301-084205729", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "PHY 0653452" }, { "agency": "NSF", "grant_number": "PHY 0653396" }, { "agency": "Brazilian Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u03ccgico (CNPq)", "grant_number": "490415-2007-5" }, { "agency": "Paran\u00e1 State Agency Funda\u00e7\u00e3o Arauc\u00e1ria" }, { "agency": "Financiadora de Estudos e Projetos Brazil (FINEP)" }, { "agency": "Department of Energy (DOE)" } ] }, "doi": "10.1103/PhysRevA.82.062709", "primary_object": { "basename": "Bettega2010p12689Phys_Rev_A.pdf", "url": "https://authors.library.caltech.edu/records/9bnzr-acr42/files/Bettega2010p12689Phys_Rev_A.pdf" }, "resource_type": "article", "pub_year": "2010", "author_list": "Bettega, M. H. F.; Winstead, C.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/xqz9m-bwa38", "eprint_id": 20629, "eprint_status": "archive", "datestamp": "2023-08-22 01:07:19", "lastmod": "2023-10-20 23:16:26", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Simcic-J", "name": { "family": "Simcic", "given": "J." } }, { "id": "Schultz-D-R", "name": { "family": "Schultz", "given": "D. R." } }, { "id": "Mawhorter-R-J", "name": { "family": "Mawhorter", "given": "R. J." } }, { "id": "Greenwood-J-B", "name": { "family": "Greenwood", "given": "J. B." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "B. V." } }, { "id": "Smith-S-J", "name": { "family": "Smith", "given": "S. J." } }, { "id": "Chutjian-A", "name": { "family": "Chutjian", "given": "A." } } ] }, "title": "Measurement and Calculation of Absolute Single and Multiple Charge Exchange Cross Sections for Fe^(q+) Ions Impacting H_2O", "ispublished": "pub", "full_text_status": "public", "keywords": "comets: general; molecular processes; plasmas; solar wind", "note": "\u00a9 2010 The American Astronomical Society. Received 2010 July 2; accepted 2010 August 9; published 2010 September 21. The experimental work was carried out at JPL/Caltech,\nand was supported by the National Aeronautics and Space\nAdministration through agreement with the California Institute\nof Technology. D.R.S. gratefully acknowledges support from\nthe US Department of Energy under Contract No. DE-AC05-OR22464. \nCopyright 2010 California Institute of Technology.\n\nPublished - Simcic2010p11722Astrophys_J.pdf
", "abstract": "Charge exchange (CE) plays a fundamental role in the collisions of solar- and stellar-wind ions with lunar and planetary exospheres, comets, and circumstellar clouds. Reported herein are absolute cross sections for single, double, triple, and quadruple CE of Fe^(q+) (q = 5-13) ions with H_2O at a collision energy of 7q keV. One measured value of the pentuple CE is also given for Fe^(9+) ions. An electron cyclotron resonance ion source is used to provide currents of the highly charged Fe ions. Absolute data are derived from knowledge of the target gas pressure, target path length, and incident and charge-exchanged ion currents. Experimental cross sections are compared with new results of the n-electron classical trajectory Monte Carlo approximation. The radiative and non-radiative cascades following electron transfers are approximated using scaled hydrogenic transition probabilities and scaled Auger rates. Also given are estimates of cross sections for single capture, and multiple capture followed by autoionization, as derived from the extended overbarrier model. These estimates are based on new theoretical calculations of the vertical ionization potentials of H_2O up to H_2O^(10+).", "date": "2010-10-10", "date_type": "published", "publication": "Astrophysical Journal", "volume": "722", "number": "1", "publisher": "American Astronomical Society", "pagerange": "435-439", "id_number": "CaltechAUTHORS:20101102-080809026", "issn": "0004-637X", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20101102-080809026", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NASA" }, { "agency": "Department of Energy", "grant_number": "DE-AC05-OR22464" } ] }, "doi": "10.1088/0004-637X/722/1/435", "primary_object": { "basename": "Simcic2010p11722Astrophys_J.pdf", "url": "https://authors.library.caltech.edu/records/xqz9m-bwa38/files/Simcic2010p11722Astrophys_J.pdf" }, "resource_type": "article", "pub_year": "2010", "author_list": "Simcic, J.; Schultz, D. R.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/evg33-png29", "eprint_id": 18439, "eprint_status": "archive", "datestamp": "2023-08-19 02:05:38", "lastmod": "2023-10-20 16:23:03", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Fedor-J", "name": { "family": "Fedor", "given": "J." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "\u010c\u00ed\u017eek-M", "name": { "family": "\u010c\u00ed\u017eek", "given": "M." } }, { "id": "Houfek-K", "name": { "family": "Houfek", "given": "K." } }, { "id": "Koloren\u010d-P", "name": { "family": "Koloren\u010d", "given": "P." } }, { "id": "Hor\u00e1\u010dek-J", "name": { "family": "Hor\u00e1\u010dek", "given": "J." } } ] }, "title": "Electron scattering in HCl: An improved nonlocal resonance model", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2010 The American Physical Society. Received 11 January 2010; published 5 April 2010. We thank M. Allan, Fribourg, for fruitful discussions and\nvaluable comments. This work has been supported by the\nSwiss National Science Foundation (Contract No. 200020-\n113599/1), COST Action CM0601, COST Action OC09079,\nGrant No. GACR 202/07/0833 of the Czech Science Foundation,\nand Z\u00b4am\u02c7er M\u02c7SMT No. MSM0021620860. The work\nof V.M. and C.W. was supported by the Chemical Sciences,\nGeosciences and Biosciences Division, Office of Basic Energy\nSciences, Office of Science, US Department of Energy, and\nmade use of the Jet Propulsion Laboratory's Supercomputing\nand Visualization Facility.\n\nPublished - Fedor2010p10054Phys_Rev_A.pdf
", "abstract": "We present an improved nonlocal resonance model for electron-HCl collisions. The short-range part of the model is fitted to ab initio electron-scattering eigenphase sums calculated using the Schwinger multichannel method, while the long-range part is based on the ab initio potential-energy curve of the bound anion HCl-. This model significantly improves the agreement of nonlocal resonance calculations with recent absolute experimental data on dissociative electron attachment cross sections for HCl and DCl. It also partly resolves an inconsistency in the temperature effect in dissociative electron attachment to HCl present in the literature. Finally, the present model reproduces all qualitative structures observed previously in elastic scattering and vibrational-excitation cross sections.", "date": "2010-04", "date_type": "published", "publication": "Physical Review A", "volume": "81", "number": "4", "publisher": "American Physical Society", "pagerange": "Art. No. 042702", "id_number": "CaltechAUTHORS:20100525-153632668", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20100525-153632668", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Swiss National Science Foundation", "grant_number": "200020-113599/1" }, { "agency": "Swiss National Science Foundation", "grant_number": "CM0601" }, { "agency": "Swiss National Science Foundation", "grant_number": "OC09079" }, { "agency": "Czech Science Foundation", "grant_number": "GACR 202/07/0833" }, { "agency": "Z\u00e1m\u011br M\u0160MT", "grant_number": "MSM0021620860" }, { "agency": "US Department of Energy" } ] }, "doi": "10.1103/PhysRevA.81.042702", "primary_object": { "basename": "Fedor2010p10054Phys_Rev_A.pdf", "url": "https://authors.library.caltech.edu/records/evg33-png29/files/Fedor2010p10054Phys_Rev_A.pdf" }, "resource_type": "article", "pub_year": "2010", "author_list": "Fedor, J.; Winstead, C.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/5hgsa-pc258", "eprint_id": 18289, "eprint_status": "archive", "datestamp": "2023-08-21 23:37:58", "lastmod": "2023-10-20 15:56:37", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Arasaki-Yasuki", "name": { "family": "Arasaki", "given": "Yasuki" } }, { "id": "Takatsuka-Kazuo", "name": { "family": "Takatsuka", "given": "Kazuo" } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Time-resolved photoelectron spectroscopy of wavepackets through a conical intersection in NO_2", "ispublished": "pub", "full_text_status": "public", "keywords": "ab initio calculations; ground states; high-speed optical techniques; nitrogen compounds; photoelectron spectra; photoionisation; potential energy surfaces; time resolved spectra; triplet state", "note": "\u00a9 2010 American Institute of Physics.\n\nReceived 15 January 2010; accepted 2 March 2010; published online 30 March 2010.\nThis work was supported in part by a Grant-in-Aid for\nBasic Science from the Ministry of Education, Culture,\nSports, Science and Technology of Japan. These studies\nmade use of the resources of the Jet Propulsion Laboratory's\nSupercomputing and Visualization Facility.\n\nPublished - Arasaki2010p9901J_Chem_Phys.pdf
", "abstract": "We report the results of theoretical studies of the time-resolved femtosecond photoelectron spectroscopy of quantum wavepackets through the conical intersection between the first two ^2A\u2032 states of NO_2. The Hamiltonian explicitly includes the pump-pulse interaction, the nonadiabatic coupling due to the conical intersection between the neutral states, and the probe interaction between the neutral states and discretized photoelectron continua. Geometry- and energy-dependent photoionization matrix elements are explicitly incorporated in these studies. Photoelectron angular distributions are seen to provide a clearer picture of the ionization channels and underlying wavepacket dynamics around the conical intersection than energy-resolved spectra. Time-resolved photoelectron velocity map images are also presented.", "date": "2010-03-28", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "132", "number": "12", "publisher": "American Institute of Physics", "pagerange": "Art. No. 124307", "id_number": "CaltechAUTHORS:20100513-102951704", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20100513-102951704", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Ministry of Education, Culture, Sports, Science and Technology (MEXT)" } ] }, "doi": "10.1063/1.3369647", "primary_object": { "basename": "Arasaki2010p9901J_Chem_Phys.pdf", "url": "https://authors.library.caltech.edu/records/5hgsa-pc258/files/Arasaki2010p9901J_Chem_Phys.pdf" }, "resource_type": "article", "pub_year": "2010", "author_list": "Arasaki, Yasuki; Takatsuka, Kazuo; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/2m9gv-k2h64", "eprint_id": 17815, "eprint_status": "archive", "datestamp": "2023-08-19 01:33:15", "lastmod": "2023-10-20 00:15:05", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Khakoo-M-A", "name": { "family": "Khakoo", "given": "M. A." } }, { "id": "Hong-L", "name": { "family": "Hong", "given": "L." } }, { "id": "Kim-B", "name": { "family": "Kim", "given": "B." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Elastic electron scattering by ethyl vinyl ether", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2010 The American Physical Society.\nReceived 10 December 2009; published 24 February 2010.\nB. Kim participated in this research under the Troy Tech\nresearch internship program. This work was sponsored by the\nUS National Science Foundation under Grants PHY 0653452\n(M.A.K.) and PHY 0653396 (V.M. and C.W.). The work of\nV.M. and C.W. was supported by the Chemical Sciences,\nGeosciences and Biosciences Divsion, Office of Basic Energy\nSciences, Office of Science, US Department of Energy, and\nmade use of the Jet Propulsion Laboratory's Supercomputing\nand Visualization Facility.\n\nPublished - Khakoo2010p7302Phys_Rev_A.pdf
", "abstract": "We report measured and calculated results for elastic scattering of low-energy electrons by ethyl vinyl ether (ethoxyethene), a prototype system for studying indirect dissociative attachment processes that may play a role in DNA damage. The integral cross section displays the expected \u03c0* shape resonance. The agreement between the calculated and measured cross sections is generally good.", "date": "2010-02", "date_type": "published", "publication": "Physical Review A", "volume": "81", "number": "2", "publisher": "American Physical Society", "pagerange": "022720", "id_number": "CaltechAUTHORS:20100330-113156859", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20100330-113156859", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "PHY 0653452" }, { "agency": "NSF", "grant_number": "PHY 0653396" }, { "agency": "Office of Basic Energy Sciences, Office of Science, US Department of Energy" } ] }, "doi": "10.1103/PhysRevA.81.022720", "primary_object": { "basename": "Khakoo2010p7302Phys_Rev_A.pdf", "url": "https://authors.library.caltech.edu/records/2m9gv-k2h64/files/Khakoo2010p7302Phys_Rev_A.pdf" }, "resource_type": "article", "pub_year": "2010", "author_list": "Khakoo, M. A.; Hong, L.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/t095v-npc29", "eprint_id": 62336, "eprint_status": "archive", "datestamp": "2023-08-19 00:55:12", "lastmod": "2023-10-25 17:04:03", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Francis-Staite-J-R", "name": { "family": "Francis-Staite", "given": "J. R." } }, { "id": "Maddern-T-M", "name": { "family": "Maddern", "given": "T. M." } }, { "id": "Brunger-M-J", "name": { "family": "Brunger", "given": "M. J." } }, { "id": "Buckman-S-J", "name": { "family": "Buckman", "given": "S. J." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Bolorizadeh-M-A", "name": { "family": "Bolorizadeh", "given": "M." } }, { "id": "Cho-H", "name": { "family": "Cho", "given": "H." } } ] }, "title": "Absolute elastic differential and integral cross sections for the CF_2 radical for electron impact energies below 20 eV", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 2009 IOP Publishing Ltd. \n\nAccepted papers received: 19 October 2009. Published online: 24 December 2009.", "abstract": "This presentation details the first measured elastic differential cross sections (DCS) and integral cross sections (ICS) for electron scattering from the CF_2 radical below 20eV, along with calculations using the Schwinger multichannel (SMC) method. Where possible comparison is also made to results from earlier calculations. Preliminary work towards measuring the CF_2 elastic DCS is also presented.", "date": "2009-12-24", "date_type": "published", "publication": "Journal of Physics: Conference Series", "volume": "194", "number": "5", "publisher": "IOP", "pagerange": "Art. No. 052011", "id_number": "CaltechAUTHORS:20151123-142902324", "issn": "1742-6596", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151123-142902324", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1088/1742-6596/194/5/052011", "resource_type": "article", "pub_year": "2009", "author_list": "Francis-Staite, J. R.; Maddern, T. M.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/502r7-20x04", "eprint_id": 62338, "eprint_status": "archive", "datestamp": "2023-08-19 00:55:20", "lastmod": "2023-10-25 17:04:13", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Khakoo-M-A", "name": { "family": "Khakoo", "given": "Murtadha A." } }, { "id": "Muse-J", "name": { "family": "Muse", "given": "John" } }, { "id": "Campbell-C", "name": { "family": "Campbell", "given": "Colin" } }, { "id": "Lopes-M-C-A", "name": { "family": "Lopes", "given": "Maria Cristina A." } }, { "id": "Silva-H", "name": { "family": "Silva", "given": "Helen" } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Low energy electron scattering from polyatomic targets", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 2009 IOP Publishing Ltd. \n\nThis work was sponsored by the U.S. National Science Foundation through Grants No. PHY-0653452 and No. PHY-0653396 and by the Brazilian Conselho Nacional de Desenvolvimento Cientifico e Tecnol\u00f3gico (CNPq) under a collaborative program. We acknowledge important discussions with Dr. Yukikazu Itikawa (Institute of Space and Aeronautical Science, Japan). We very much thank Dr. M. H. F. Bettega (Universidade Federal do Paran\u00e1, Brazil) for sending us tabulated elastic scattering DCS of Refs. [27]. The work of C. Winstead and V. McKoy was also supported by the Chemical Sciences, Biosciences, and Geosciences Division, Office of Basic Energy Science, Office of Science, U.S. Department of Energy, and made use of the Jet Propulsion Laboratory's Supercomputing and Visualization Facility. M. C. A. Lopes and H. Silva acknowledge support from CNPq, from Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior (CAPES), and from Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de Minas Gerais (FAPEMIG). CSUF undergraduate students John Muse and Colin Campbell were funded under NSF grant No. RUI-PHY-0653450.", "abstract": "Low energy elastic electron scattering cross-sections from water and several alcohols are presented. This paper addresses accurately measuring quantitative differential elastic scattering cross-sections, using the relative flow method with an aperture source, and focuses on the long range dipole interaction of the scattering electron with these polar targets. The electron-dipole interaction dominates the scattering for these molecules and contributes significantly to their integral elastic cross-sections.", "date": "2009-12-24", "date_type": "published", "publication": "Journal of Physics: Conference Series", "volume": "194", "number": "1", "publisher": "IOP", "pagerange": "Art. No. 012027", "id_number": "CaltechAUTHORS:20151123-142902909", "issn": "1742-6596", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151123-142902909", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "PHY-0653452" }, { "agency": "NSF", "grant_number": "PHY-0653396" }, { "agency": "Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq)" }, { "agency": "Department of Energy (DOE)" }, { "agency": "Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior (CAPES)" }, { "agency": "Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de Minas Gerais (FAPEMIG)" }, { "agency": "NSF", "grant_number": "PHY-0653450" } ] }, "doi": "10.1088/1742-6596/194/1/012027", "resource_type": "article", "pub_year": "2009", "author_list": "Khakoo, Murtadha A.; Muse, John; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/fvt5z-3v559", "eprint_id": 62332, "eprint_status": "archive", "datestamp": "2023-08-19 00:43:38", "lastmod": "2023-10-25 17:03:52", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Fedor-J", "name": { "family": "Fedor", "given": "J." } }, { "id": "Koloren\u010d-P", "name": { "family": "Koloren\u010d", "given": "P." } }, { "id": "\u010c\u00ed\u017eek-M", "name": { "family": "\u010c\u00ed\u017eek", "given": "M." } }, { "id": "Hor\u00e1\u010dek-J", "name": { "family": "Hor\u00e1\u010dek", "given": "J." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Improved nonlocal resonance model for electron \u2013 HCl collisions", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 2009 IOP Publishing Ltd Institute of Physics.", "abstract": "We present an improved nonlocal resonance model for electron-HCl collisions. The short-range part of\nthe model is based on ab-initio electron scattering eigenphase sums calculated using the Schwinger Multichannel\nmethod and the long-range part on the potential curve of the bound HCl\u00a1 anion. We have calculated cross sections\nfor vibrational excitation and dissociative electron attachment. For all collision processes where quantitative\nexperimental data are available, the new model agrees with experiments better than the previous model.", "date": "2009-12", "date_type": "published", "publication": "Journal of Physics: Conference Series", "volume": "194", "number": "5", "publisher": "IOP", "pagerange": "Art. No. 052036", "id_number": "CaltechAUTHORS:20151123-120628446", "issn": "1742-6596", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151123-120628446", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1088/1742-6596/194/5/0520362-6596/194/5/052036", "resource_type": "article", "pub_year": "2009", "author_list": "Fedor, J.; Koloren\u010d, P.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/xx4xf-kj480", "eprint_id": 15146, "eprint_status": "archive", "datestamp": "2023-08-21 21:19:37", "lastmod": "2023-10-18 21:01:26", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Francis-Staite-J-R", "name": { "family": "Francis-Staite", "given": "J. R." } }, { "id": "Maddern-T-M", "name": { "family": "Maddern", "given": "T. M." } }, { "id": "Brunger-M-J", "name": { "family": "Brunger", "given": "M. J." } }, { "id": "Buckman-S-J", "name": { "family": "Buckman", "given": "S. J." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Bolorizadeh-M-A", "name": { "family": "Bolorizadeh", "given": "M. A." } }, { "id": "Cho-H", "name": { "family": "Cho", "given": "H." } } ] }, "title": "Differential and integral cross sections for elastic electron scattering from CF_2", "ispublished": "pub", "full_text_status": "restricted", "keywords": "carbon compounds; molecule-electron collisions", "note": "\u00a9 2009 The American Physical Society.\nReceived 2 April 2009; published 18 May 2009.\nWe thank the Australian Research Council for the financial\nsupport through their Centre of Excellence program.\nC.W. and V.M. acknowledge support from the Chemical Sciences,\nGeosciences and Biosciences Division, Office of Basic\nEnergy Sciences, Office of Science, U.S. Department of\nEnergy, and use of the resources of the Jet Propulsion Laboratory's\nSupercomputing and Visualization Facility. M.A.B.\nthanks Flinders University for the financial support that allowed\nhis participation in this project, while H.C. acknowledges\nthe Australian Academy of Science and the Korea Science\nand Engineering Foundation for their financial\nassistance in supporting his visit to Flinders University and\nthe ANU. Finally, J.F.S. thanks the Australian government\nfor financial support through the APA program.\n\n\n\nPACS number(s): 34.80.Bm.", "abstract": "We report the results of measurements and calculations of differential and integral cross sections for elastic electron scattering from the CF_2 molecular radical. The energy range of the present investigation was 2\u201320 eV, while the angular distributions were measured at specific angles within the scattered electron range 20\u00b0\u2013135\u00b0. The calculations employed the Schwinger multichannel method and were carried out both in the static-exchange and static-exchange plus polarization (SEP) approximations, with generally quite good agreement found between the data and the SEP level results. This was particularly true at lower energies, illustrating the importance of correctly accounting for the polarization in these collisions.", "date": "2009-05", "date_type": "published", "publication": "Physical Review A", "volume": "79", "number": "5", "publisher": "American Physical Society", "pagerange": "052705", "id_number": "CaltechAUTHORS:20090817-154909682", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20090817-154909682", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Australian Research Council" }, { "agency": "Department of Energy" }, { "agency": "Flinders University" }, { "agency": "Australian Academy of Science" }, { "agency": "Korea Science and Engineering Foundation" } ] }, "doi": "10.1103/PhysRevA.79.052705", "resource_type": "article", "pub_year": "2009", "author_list": "Francis-Staite, J. R.; Maddern, T. M.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/kvxhs-jh445", "eprint_id": 14994, "eprint_status": "archive", "datestamp": "2023-08-21 21:18:59", "lastmod": "2023-10-18 20:26:17", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Khakoo-M-A", "name": { "family": "Khakoo", "given": "M. A." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Vibrational excitation of water by electron impact", "ispublished": "pub", "full_text_status": "public", "keywords": "electron impact excitation; molecule-electron collisions; vibrational states; water", "note": "\u00a9 2009 The American Physical Society.\nReceived 25 March 2009; published 28 May 2009.\nThis work was sponsored by the U.S. National Science\nFoundation under Grants No. PHY 0653452 (M.A.K.) and\nNo. PHY 0653396 (V.M. and C.W.). Work by V.M. and C.W.\nwas also supported by the Chemical Sciences, Geosciences\nand Biosciences Division, Office of Basic Energy Sciences,\nOffice of Science, U.S. Department of Energy, and made use\nof the Supercomputing and Visualization Facility of the Jet\nPropulsion Laboratory.\n\nPACS number(s): 34.80.Bm, 34.80.Gs.\n\nPublished - Khakoo2009p4566Phys_Rev_A.pdf
", "abstract": "Experimental and calculated differential cross sections (DCSs) for electron-impact excitation of the (010) bending mode and unresolved (100) symmetric and (001) antisymmetric stretching modes of water are presented. Measurements are reported at incident energies of 1\u2013100 eV and scattering angles of 10\u00b0\u2013130\u00b0 and are normalized to the elastic-scattering DCSs for water determined earlier by our group. The calculated cross sections are obtained in the adiabatic approximation from fixed-nuclei, electronically elastic scattering calculations using the Schwinger multichannel method. The present results are compared to available experimental and theoretical data.", "date": "2009-05", "date_type": "published", "publication": "Physical Review A", "volume": "79", "number": "5", "publisher": "American Physical Society", "pagerange": "052711", "id_number": "CaltechAUTHORS:20090812-145038882", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20090812-145038882", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "PHY 0653452" }, { "agency": "NSF", "grant_number": "PHY 0653396" }, { "agency": "Department of Energy" } ] }, "doi": "10.1103/PhysRevA.79.052711", "primary_object": { "basename": "Khakoo2009p4566Phys_Rev_A.pdf", "url": "https://authors.library.caltech.edu/records/kvxhs-jh445/files/Khakoo2009p4566Phys_Rev_A.pdf" }, "resource_type": "article", "pub_year": "2009", "author_list": "Khakoo, M. A.; Winstead, C.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/0ztrf-mer85", "eprint_id": 12826, "eprint_status": "archive", "datestamp": "2023-08-20 00:01:24", "lastmod": "2023-10-17 20:56:51", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Khakoo-M-A", "name": { "family": "Khakoo", "given": "M. A." } }, { "id": "Muse-J", "name": { "family": "Muse", "given": "J." } }, { "id": "Silva-H", "name": { "family": "Silva", "given": "H." } }, { "id": "Lopes-M-C-A", "name": { "family": "Lopes", "given": "M. C. A." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "de-Oliveira-E-M", "name": { "family": "de Oliveira", "given": "E. M." } }, { "id": "da-Costa-R-F", "name": { "family": "da Costa", "given": "R. F." } }, { "id": "Varella-M-T-do-N", "name": { "family": "Varella", "given": "M. T. do N." } }, { "id": "Bettega-M-H-F", "name": { "family": "Bettega", "given": "M. H. F." } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "M. A. P." } } ] }, "title": "Elastic scattering of slow electrons by n-propanol and n-butanol", "ispublished": "pub", "full_text_status": "public", "keywords": "electric moments, molecular moments, molecule-electron collisions, organic compounds, variational techniques", "note": "\u00a9 2008 The American Physical Society. \n\nReceived 25 September 2008; published 23 December 2008. \n\nThis work was funded through a collaborative program by the U.S. National Science Foundation under Grants No. PHY 0653452 and No. PHY 0653396 and by the Brazilian Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq) under Project No. 490415/2007-5. Work by V.M. and C.W. was also supported by the Chemical Sciences, Geosciences and Biosciences Divsion, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy, and made use of the Jet Propulsion Laboratory's Supercomputing and Visualization Facility. E.M.deO., R.F.daC., M.T.doN.V., M.H.F.B., H.S., M.C.A.L, and M.A.P.L. acknowledge additional support from CNPq and from the Brazilian agencies Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior (CAPES), Funda\u00e7\u00e3o de Amparo a Pesquisa do Estado de S\u00e3o Paulo (FAPESP), the Paran\u00e1 state agency Funda\u00e7\u00e3o Arauc\u00e1ria, FINEP (under Project No. CT\u2013Infra 1), and the Minas Gerais state agency Funda\u00e7\u00e3o de Amparo a Pesquisa de Minas Gerais (FAPEMIG). M.H.F.B. further acknowledges computational support from Professor Carlos M. de Carvalho at DF-UFPR. Computational support from Centro Nacional de Processamento de Alto Desempenho (CENAPAD-SP), where part of the calculations in Brazil were performed, is gratefully acknowledged.\n\nPublished - KHApra08d.pdf
", "abstract": "We report measured and calculated cross sections for elastic scattering of low-energy electrons by the alcohols n-propanol and n-butanol in the gas phase. The measurements were carried out using the relative-flow method with an aperture source rather than a conventional tube or capillary-array source, eliminating the need to know molecular diameters. The calculations employed two different implementations of the Schwinger multichannel variational method and included polarization effects. The differential cross sections are dominated by strong forward scattering due to the molecules' large electric dipole moments, but near 10 eV, they display structure at intermediate angles that is probably associated with shape resonances, notably a pronounced f-wave scattering pattern. Overall agreement between the measured and calculated results is fair. We compare the cross sections of these larger alcohols to those of methanol and ethanol, as well as to those of alkanes.", "date": "2008-12", "date_type": "published", "publication": "Physical Review A", "volume": "78", "number": "6", "publisher": "American Physical Society", "pagerange": "Art. No. 062714", "id_number": "CaltechAUTHORS:KHApra08d", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:KHApra08d", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "National Science Foundation", "grant_number": "PHY 0653452" }, { "agency": "National Science Foundation", "grant_number": "PHY 0653396" }, { "agency": "Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq)", "grant_number": "490415/2007-5" }, { "agency": "Department of Energy" }, { "agency": "Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior (CAPES)" }, { "agency": "Funda\u00e7\u00e3o de Amparo a Pesquisa do Estado de S\u00e3o Paulo (FAPESP)" }, { "agency": "Funda\u00e7\u00e3o Arauc\u00e1ria, Paran\u00e1 (Brazil)" }, { "agency": "Financiadora de Estudos e Projetos (FINEP)", "grant_number": "CT\u2013Infra 1" }, { "agency": "Funda\u00e7\u00e3o de Amparo a Pesquisa de Minas Gerais (FAPEMIG)" } ] }, "doi": "10.1103/PhysRevA.78.062714", "primary_object": { "basename": "KHApra08d.pdf", "url": "https://authors.library.caltech.edu/records/0ztrf-mer85/files/KHApra08d.pdf" }, "resource_type": "article", "pub_year": "2008", "author_list": "Khakoo, M. A.; Muse, J.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/bfv0k-mjf98", "eprint_id": 12549, "eprint_status": "archive", "datestamp": "2023-08-22 13:31:34", "lastmod": "2023-10-17 17:03:46", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Interaction of slow electrons with methyl phosphate esters", "ispublished": "pub", "full_text_status": "public", "keywords": "Phosphoric acid; Methyl phosphate; Electron scattering; Shape resonance; Dissociative attachment", "note": "Copyright \u00a9 2008 Elsevier. \n\nReceived 13 March 2008; revised 16 April 2008; accepted 21 April 2008. Available online 1 May 2008. \n\nThis paper is respectfully dedicated to Prof. Dr. Eugen Illenberger on the occasion of his 65th birthday. We thank Prof. Paul Burrow for communicating results in advance of publication. The work reported here was supported by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, US Department of Energy. Use of the Jet Propulsion Laboratory's Supercomputing and Visualization Facility is gratefully acknowledged.", "abstract": "We report computed cross sections for low-energy elastic collisions of electrons with the methyl esters of phosphoric acid, monomethyl, dimethyl, and trimethyl phosphate, and with phosphoric acid itself. For phosporic acid and monomethyl phosphate, polarization effects are included in the calculation, while the two larger molecules are treated in the static-exchange approximation, that is, with polarization neglected. The integral elastic cross sections exhibit broad shape resonances above 5 eV that give rise to strong variations in the differential cross section with energy. However, no shape resonances are evident below 5 eV. We compare our results to previous calculations and measurements and discuss their relevance to electron-induced damage to the DNA backbone.", "date": "2008-11-01", "date_type": "published", "publication": "International Journal of Mass Spectrometry", "volume": "277", "number": "1-3", "publisher": "Elsevier", "pagerange": "279-283", "id_number": "CaltechAUTHORS:WINijms08", "issn": "1387-3806", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:WINijms08", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Department of Energy" } ] }, "collection": "CaltechAUTHORS", "doi": "10.1016/j.ijms.2008.04.015", "resource_type": "article", "pub_year": "2008", "author_list": "Winstead, Carl and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/6cpk2-za978", "eprint_id": 12549, "eprint_status": "archive", "datestamp": "2023-08-22 13:31:32", "lastmod": "2023-10-17 17:03:44", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Interaction of slow electrons with methyl phosphate esters", "ispublished": "pub", "full_text_status": "public", "keywords": "Phosphoric acid; Methyl phosphate; Electron scattering; Shape resonance; Dissociative attachment", "note": "Copyright \u00a9 2008 Elsevier. \n\nReceived 13 March 2008; revised 16 April 2008; accepted 21 April 2008. Available online 1 May 2008. \n\nThis paper is respectfully dedicated to Prof. Dr. Eugen Illenberger on the occasion of his 65th birthday. We thank Prof. Paul Burrow for communicating results in advance of publication. The work reported here was supported by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, US Department of Energy. Use of the Jet Propulsion Laboratory's Supercomputing and Visualization Facility is gratefully acknowledged.", "abstract": "We report computed cross sections for low-energy elastic collisions of electrons with the methyl esters of phosphoric acid, monomethyl, dimethyl, and trimethyl phosphate, and with phosphoric acid itself. For phosporic acid and monomethyl phosphate, polarization effects are included in the calculation, while the two larger molecules are treated in the static-exchange approximation, that is, with polarization neglected. The integral elastic cross sections exhibit broad shape resonances above 5 eV that give rise to strong variations in the differential cross section with energy. However, no shape resonances are evident below 5 eV. We compare our results to previous calculations and measurements and discuss their relevance to electron-induced damage to the DNA backbone.", "date": "2008-11-01", "date_type": "published", "publication": "International Journal of Mass Spectrometry", "volume": "277", "number": "1-3", "publisher": "Elsevier", "pagerange": "279-283", "id_number": "CaltechAUTHORS:WINijms08", "issn": "1387-3806", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:WINijms08", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Department of Energy" } ] }, "collection": "CaltechAUTHORS", "doi": "10.1016/j.ijms.2008.04.015", "resource_type": "article", "pub_year": "2008", "author_list": "Winstead, Carl and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/szrsr-86076", "eprint_id": 12415, "eprint_status": "archive", "datestamp": "2023-08-22 13:27:01", "lastmod": "2023-10-17 16:58:02", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Khakoo-M-A", "name": { "family": "Khakoo", "given": "M. A." } }, { "id": "Silva-H", "name": { "family": "Silva", "given": "H." } }, { "id": "Muse-J", "name": { "family": "Muse", "given": "J." } }, { "id": "Lopes-M-C-A", "name": { "family": "Lopes", "given": "M. C. A." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Electron scattering from H2O: Elastic scattering", "ispublished": "pub", "full_text_status": "public", "keywords": "helium; molecule-electron collisions; polarization; water", "note": "\u00a9 2008 The American Physical Society. \n\n(Received 18 September 2008; published 19 November 2008) \n\nThis work was sponsored by the U.S. National Science Foundation through Grants No. PHY-0653452 and No. PHY-0653396 and by the Brazilian Conselho Nacional de Desenvolvimento Cientifico e Tecnol\u00f3gico (CNPq) under a collaborative program. We acknowledge important discussions with Dr. Yukikazu Itikawa (Institute of Space and Aeronautical Science, Japan) and Dr. Fu-Ming Tao (California State University, Fullerton, USA). We thank Dr. M.H.F. Bettega (Universidade Federal do Paran\u00e1, Brazil) for sending us tabulated elastic scattering DCSs of Refs. (30,31). Work by C.W. and V.M. was also supported by the Chemical Sciences, Biosciences, and Geosciences Division, Office of Basic Energy Science, Office of Science, U.S. Department of Energy, and made use of the Jet Propulsion Laboratory's Supercomputing and Visualization Facility. M.C.A.L. and H.S. acknowledge support from CNPq, from Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior (CAPES), and from Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de Minas Gerais (FAPEMIG).\n\nErratum: Electron scattering from H2O: Elastic scattering [Phys. Rev. A 78, 052710 (2008)]\nM. A. Khakoo, H. Silva, J. Muse, M. C. A. Lopes, C. Winstead, and V. McKoy\nPhys. Rev. A 87, 049902 \u2013 Published 5 April 2013\nhttp://dx.doi.org/10.1103/PhysRevA.87.049902\n\nPublished - KHApra08.pdf
Erratum - PhysRevA.87.049902.pdf
", "abstract": "Differential cross sections for elastic electron scattering from gaseous water are reported. The measurements are obtained using the relative flow method with He as the standard gas and a thin collimating aperture source of gas instead of a conventional needle source. Differential cross sections were measured at incident energies of 1, 2, 4, 6, 8, 10, 15, 20, 30, 50, and 100 eV for scattering angles ranging from 5\u00b0 to 130\u00b0 and integrated over angles to obtain integral cross sections. Corresponding calculations of the differential cross section are carried out using the Schwinger multichannel method, employing extensive basis sets and considering polarization and dipole-scattering effects. Whereas excellent qualitative agreement with past measurements of differential cross sections is observed, our measurements are found to be consistently in significant quantitative disagreement with these measurements. The present calculations, on the other hand, generally agree in magnitude with previous results.", "date": "2008-11", "date_type": "published", "publication": "Physical Review A", "volume": "78", "number": "5", "publisher": "American Physical Society", "pagerange": "Art. No. 052710", "id_number": "CaltechAUTHORS:KHApra08c", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:KHApra08c", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "PHY-0653452" }, { "agency": "NSF", "grant_number": "PHY-0653396" }, { "agency": "Conselho Nacional de Desenvolvimento Cientifico e Tecnol\u00f3gico (CNPq)" }, { "agency": "Department of Energy (DOE)" }, { "agency": "Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior (CAPES)" }, { "agency": "Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de Minas Gerais (FAPEMIG)" } ] }, "collection": "CaltechAUTHORS", "doi": "10.1103/PhysRevA.78.052710", "primary_object": { "basename": "KHApra08.pdf", "url": "https://authors.library.caltech.edu/records/szrsr-86076/files/KHApra08.pdf" }, "related_objects": [ { "basename": "PhysRevA.87.049902.pdf", "url": "https://authors.library.caltech.edu/records/szrsr-86076/files/PhysRevA.87.049902.pdf" } ], "resource_type": "article", "pub_year": "2008", "author_list": "Khakoo, M. A.; Silva, H.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/3d58h-zf818", "eprint_id": 13350, "eprint_status": "archive", "datestamp": "2023-08-22 13:11:55", "lastmod": "2023-10-17 23:29:22", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Resonant interactions of slow electrons with DNA constituents", "ispublished": "pub", "full_text_status": "restricted", "keywords": "low-energy electrons; phase deoxyribose analogs; cross-sections; stimulated desorption; gas-phase; vibratoinal-excitation; elastic-scattering; condensed-phase; strand breaks; molecule collisions", "note": "\u00a9 2008 Elsevier Ltd.\nAvailable online 24 May 2008. \n\n\nThis research was supported by the Chemical Sciences,\nGeosciences and Biosciences Division, Office of Basic Energy\nSciences, Office of Science, US Department of Energy. We are\ngrateful for use of the facilities of the Jet Propulsion Laboratory's\nSupercomputing Visualization Facility.\n\nPACS classification codes: 34.80.Bm; 34.80.Gs", "abstract": "We review recent theoretical work on low-energy electron collisions with the constituents of DNA and RNA, including the nucleobases (uracil, thymine, cytosine, adenine, and guanine), deoxyribose and its analogue tetrahydrofuran, and larger subunits including deoxynucleosides and deoxynucleotides. A particular focus is on the identification and characterization of low-energy resonances that may play a role in electron attachment leading to DNA strand breaking. Comparison with experiment indicates that high-level calculations can yield rather accurate resonance positions. However, the higher-lying \u03c0* resonances of the nucleobases appear to be of mixed elastic and core-excited character. This mixing must be accounted for in the calculation to obtain reliable resonance energies and may affect the electron-induced dissociation mechanisms. Resonant channel mixing is illustrated for the pyrimidine base analogue pyrazine.", "date": "2008-10", "date_type": "published", "publication": "Radiation Physics and Chemistry", "volume": "77", "number": "10-12", "publisher": "Elsevier", "pagerange": "1258-1264", "id_number": "CaltechAUTHORS:WINrpc08", "issn": "0969-806X", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:WINrpc08", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "US Department of Energy" } ] }, "doi": "10.1016/j.radphyschem.2008.05.030", "resource_type": "article", "pub_year": "2008", "author_list": "Winstead, Carl and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/y0zkq-q5v21", "eprint_id": 62184, "eprint_status": "archive", "datestamp": "2023-08-22 12:56:32", "lastmod": "2023-10-25 16:56:35", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "McConkey-J-W", "name": { "family": "McConkey", "given": "J. W." } }, { "id": "Malone-C-P", "name": { "family": "Malone", "given": "C. P." } }, { "id": "Johnson-P-V", "name": { "family": "Johnson", "given": "P. V." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Kanik-I", "name": { "family": "Kanik", "given": "I." } } ] }, "title": "Electron impact dissociation of oxygen-containing molecule s\u2013 A critical review", "ispublished": "pub", "full_text_status": "restricted", "keywords": "Dissociation; Oxygen; Electron impact; Cross sections", "note": "\u00a9 2008 Elsevier B.V. \n\nAccepted 9 May 2008. editor: J. Eichler.\n\nThis work was performed at the Jet Propulsion Laboratory (JPL), California Institute of Technology (Caltech), under a contract with the National Aeronautics and Space Administration (NASA), and at Caltech. We gratefully acknowledge financial support through NASA's Planetary Atmospheres and Outer Planets Research programs as well as from the U.S. Department of Energy, Office of Basic Energy Sciences, and from the Natural Sciences and Engineering Research Council of Canada. This research was performed while CPM and JWMcC held NASA Fellowships at JPL. Kate Mendenhall provided invaluable assistance in the preparation of tabular and graphical material. The authors thank the referee for many helpful suggestions.", "abstract": "The dissociation of a wide range of oxygen-containing molecules following impact with electrons of carefully controlled energy is critically reviewed. Molecules considered range from diatomics, like O_2 and CO, to large molecules of biological and technological interest. Dissociation mechanisms are discussed and, where possible, quantitative data for the various possible processes, ionization, attachment, dissociation, excitation, emission etc., are presented. Gaps and discrepancies in our current data base are highlighted. Both graphical and tabular data are presented.", "date": "2008-09", "date_type": "published", "publication": "Physics Reports", "volume": "466", "number": "1-3", "publisher": "Elsevier", "pagerange": "1-103", "id_number": "CaltechAUTHORS:20151118-073559152", "issn": "0370-1573", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151118-073559152", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NASA/JPL/Caltech" }, { "agency": "NASA" }, { "agency": "Department of Energy (DOE)" }, { "agency": "Natural Sciences and Engineering Research Council of Canada (NSERC)" } ] }, "doi": "10.1016/j.physrep.2008.05.001", "resource_type": "article", "pub_year": "2008", "author_list": "McConkey, J. W.; Malone, C. P.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/2r7st-vgf07", "eprint_id": 11506, "eprint_status": "archive", "datestamp": "2023-08-22 12:46:46", "lastmod": "2023-10-17 15:06:28", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Liu-X-J", "name": { "family": "Liu", "given": "X.-J." } }, { "id": "Fukuzawa-H", "name": { "family": "Fukuzawa", "given": "H." } }, { "id": "Teranishi-T", "name": { "family": "Teranishi", "given": "T." } }, { "id": "De-Fanis-A", "name": { "family": "De Fanis", "given": "A." } }, { "id": "Takahashi-M", "name": { "family": "Takahashi", "given": "M." } }, { "id": "Yoshida-H", "name": { "family": "Yoshida", "given": "H." } }, { "id": "Cassimi-A", "name": { "family": "Cassimi", "given": "A." } }, { "id": "Czasch-A", "name": { "family": "Czasch", "given": "A." } }, { "id": "Schmidt-L", "name": { "family": "Schmidt", "given": "L." } }, { "id": "D\u00f6rner-R", "name": { "family": "D\u00f6rner", "given": "R." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "K." } }, { "id": "Zimmermann-B", "name": { "family": "Zimmermann", "given": "B." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Koyano-I", "name": { "family": "Koyano", "given": "I." } }, { "id": "Saito-N", "name": { "family": "Saito", "given": "N." } }, { "id": "Ueda-K", "name": { "family": "Ueda", "given": "K." } } ] }, "title": "Breakdown of the Two-Step Model in K-Shell Photoemission and Subsequent Decay Probed by the Molecular-Frame Photoelectron Angular Distributions of CO_2", "ispublished": "pub", "full_text_status": "public", "note": "\u00a92008 The American Physical Society. \n\n(Received 19 December 2007; published 20 August 2008) \n\nThis experiment was carried out with the approval of JASRI and supported in part by Grants-in-Aid for Scientific Research from the Japan Society for the Promotion of Science (JSPS). The authors are grateful to L.S. Cederbaum, U. Hergenhahn, and N.M. Kabachnik for stimulating discussions and to the staff of SPring-8 for their technical assistance. X.J.L. and A.D. acknowledge financial support from J.S.P.S. and R.D., L.S., and A.C. acknowledge support by DFG.\n\nPublisher's Note: Breakdown of the Two-Step Model in K-Shell Photoemission and Subsequent Decay Probed by the Molecular-Frame Photoelectron Angular Distributions of CO2 [Phys. Rev. Lett. 101, 083001 (2008)]\nX.-J. Liu, H. Fukuzawa, T. Teranishi, A. De Fanis, M. Takahashi, H. Yoshida, A. Cassimi, A. Czasch, L. Schmidt, R. Dorner, K. Wang, B. Zimmermann, V. McKoy, I. Koyano, N. Saito, and K. Ueda\nPhys. Rev. Lett. 101, 109901 \u2013 Published 3 September 2008\nhttp://dx.doi.org/10.1103/PhysRevLett.101.109901\n\nPublished - LIUprl08.pdf
Erratum - PhysRevLett.101.109901.pdf
", "abstract": "We report results of measurements and of Hartree-Fock level calculations of molecular-frame photoelectron angular distributions (MFPADs) for C 1s photoemission from CO2. The agreement between the measured and calculated MFPADs is on average reasonable. The measured MFPADs display a weak but definite asymmetry with respect to the O+ and CO+ fragment ions at certain energies, providing evidence for an overlap of gerade and ungerade final ionic states giving rise to a partial breakdown of the two-step model of core-level photoionization and its subsequent Auger decay.", "date": "2008-08-22", "date_type": "published", "publication": "Physical Review Letters", "volume": "101", "number": "8", "publisher": "American Physical Society", "pagerange": "Art. No. 083001", "id_number": "CaltechAUTHORS:LIUprl08", "issn": "0031-9007", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:LIUprl08", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Japan Society for the Promotion of Science (JSPS)" }, { "agency": "Deutsche Forschungsgemeinschaft (DFG)" } ] }, "doi": "10.1103/PhysRevLett.101.083001", "primary_object": { "basename": "PhysRevLett.101.109901.pdf", "url": "https://authors.library.caltech.edu/records/2r7st-vgf07/files/PhysRevLett.101.109901.pdf" }, "related_objects": [ { "basename": "LIUprl08.pdf", "url": "https://authors.library.caltech.edu/records/2r7st-vgf07/files/LIUprl08.pdf" } ], "resource_type": "article", "pub_year": "2008", "author_list": "Liu, X.-J.; Fukuzawa, H.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/3b72x-13p67", "eprint_id": 11502, "eprint_status": "archive", "datestamp": "2023-08-22 12:46:27", "lastmod": "2023-10-17 15:06:19", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Comment on \"Ring-breaking electron attachment to uracil: Following bond dissociations via evolving resonances\" [J. Chem. Phys. 128, 174302 (2008)]", "ispublished": "pub", "full_text_status": "public", "keywords": "chemical bonds, electron attachment, electron impact dissociation, organic compounds", "note": "\u00a92008 American Institute of Physics. \n\nReceived 14 May 2008; accepted 21 July 2008; published 15 August 2008.\n\nDiscussion - WINjcp08.pdf
", "abstract": "We point out that the assignment of pi* resonances to calculated features in a recent paper by Gianturco et al. [J. Chem. Phys.128, 174302 (2008)] cannot be correct.", "date": "2008-08-21", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "129", "number": "7", "publisher": "American Institute of Physics", "pagerange": "Art. No. 077101", "id_number": "CaltechAUTHORS:WINjcp08", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:WINjcp08", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1063/1.2969818", "primary_object": { "basename": "WINjcp08.pdf", "url": "https://authors.library.caltech.edu/records/3b72x-13p67/files/WINjcp08.pdf" }, "resource_type": "article", "pub_year": "2008", "author_list": "Winstead, Carl and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/wywkp-27a77", "eprint_id": 14135, "eprint_status": "archive", "datestamp": "2023-08-22 12:40:45", "lastmod": "2023-10-18 16:09:14", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } } ] }, "title": "Electron collisions with biomolecules", "ispublished": "pub", "full_text_status": "public", "keywords": "DNA; electron attachment; molecular biophysics; triplet state", "note": "\u00a9 2008 IOP Publishing Ltd.\n\nThis research was supported by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy. We are grateful for the use of the resources of the Jet Propulsion Laboratory's Supercomputing and Visualization Facility.\n\nPublished - MCKjpcs08.pdf
", "abstract": "We report on results of recent studies of collisions of low-energy electrons with nucleobases and other DNA constituents. A particular focus of these studies has been the identification and characterization of resonances that play a role in electron attachment leading to strand breaks in DNA. Comparison of the calculated resonance positions with results of electron transmission measurements is quite encouraging. However, the higher-lying \u03c0* resonances of the nucleobases appear to be of mixed elastic and core-excited character. Such resonant channel coupling raises the interesting possibility that the higher \u03c0*resonances in the nucleobases may promote dissociation of DNA by providing doorway states to triplet excited states.", "date": "2008-08-01", "date_type": "published", "publication": "Journal of Physics: Conference Series", "volume": "115", "publisher": "IOP", "pagerange": "Art. No. 012020", "id_number": "CaltechAUTHORS:20090504-073820697", "issn": "1742-6596", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20090504-073820697", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Department of Energy (DOE)" } ] }, "doi": "10.1088/1742-6596/115/1/012020", "primary_object": { "basename": "MCKjpcs08.pdf", "url": "https://authors.library.caltech.edu/records/wywkp-27a77/files/MCKjpcs08.pdf" }, "resource_type": "article", "pub_year": "2008", "author_list": "McKoy, Vincent and Winstead, Carl" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/0ay3j-bst20", "eprint_id": 61593, "eprint_status": "archive", "datestamp": "2023-08-19 23:23:01", "lastmod": "2023-10-25 15:01:33", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Zimmermann-B", "name": { "family": "Zimmermann", "given": "Bj\u00f6rn" } }, { "id": "Rolles-D", "name": { "family": "Rolles", "given": "Daniel" } }, { "id": "Langer-B", "name": { "family": "Langer", "given": "Burkhard" } }, { "id": "Hentges-R", "name": { "family": "Hentges", "given": "Rainer" } }, { "id": "Braune-M", "name": { "family": "Braune", "given": "Markus" } }, { "id": "Cvejanovi\u0107-S", "name": { "family": "Cvejanovic", "given": "Slobodan" } }, { "id": "Ge\u00dfner-O", "name": { "family": "Ge\u00dfner", "given": "Oliver" } }, { "id": "Heiser-F", "name": { "family": "Heiser", "given": "Franz" } }, { "id": "Korica-S", "name": { "family": "Korica", "given": "Sanja" } }, { "id": "Lischke-T", "name": { "family": "Lischke", "given": "Toralf" } }, { "id": "Reink\u00f6ster-A", "name": { "family": "Reink\u00f6ster", "given": "Axel" } }, { "id": "Viefhaus-J", "name": { "family": "Viefhaus", "given": "Jens" } }, { "id": "D\u00f6rner-R", "name": { "family": "D\u00f6rner", "given": "Reinhard" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Becker-U", "name": { "family": "Becker", "given": "Uwe" } } ] }, "title": "Localization and loss of coherence in molecular double-slit experiments", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2008 Macmillan Publishers Limited. \n\nReceived 7 November 2007; Accepted 9 May 2008; Published online 15 June 2008. \n\nThe authors acknowledge financial support by the Bundesministerium f\u00fcr Bildung und Forschung (BMBF Contract No. 05KS4EB1/3). B.Z. and D.R. thank the Alexander von Humboldt Foundation for a Feodor Lynen fellowship. The authors are grateful to David Shirley for providing the initial beam time for this project at the Advanced Light Source. They also thank E. Moler for his help during this initial period, G. Pr\u00fcmper for his contribution to the development and implementation of the detector and D. Dowek and A. Roy for helpful comments and critical reading of the manuscript. \n\nAuthor contributions: The calculations were carried out by B.Z. and V.M., whereas the measurements and the analysis of the experimental data were done by the other authors.\n\nSupplemental Material - nphys993-s1.pdf
", "abstract": "In molecular double-slit experiments, the interference between emitted core electrons of diatomic molecules gives rise to oscillations in the observed electron intensity. Here, we explore this behaviour for photoelectrons emitted from CO and N_2 by soft X-ray ionization in the molecular frame, and we argue that in addition to the undisturbed emission process, intramolecular scattering can lead to electron interference between the scattered and unscattered wave in two ways: two-centre interference between two spatially coherent emitters and one-centre self-interference. The latter is the signature of a loss of spatial coherence. The spatial scale over which the transition from two-centre to one-centre coherence occurs is the de Broglie wavelength of the scattered photoelectron in units of the bond length. These results highlight the fact that the molecular double slit is based on two independent uncertainty principles, \u0394p_x\u0394x and \u0394E\u0394t, the second of which causes ongoing tunnelling between the two centres, even after the collapse of the electron wavefunction in real space.", "date": "2008-08", "date_type": "published", "publication": "Nature Physics", "volume": "4", "number": "8", "publisher": "Nature Publishing Group", "pagerange": "649-655", "id_number": "CaltechAUTHORS:20151027-154124890", "issn": "1745-2473", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151027-154124890", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Bundesministerium f\u00fcr Bildung und Forschung (BMBF)", "grant_number": "05KS4EB1/3" }, { "agency": "Alexander von Humboldt Foundation" } ] }, "doi": "10.1038/nphys993", "primary_object": { "basename": "nphys993-s1.pdf", "url": "https://authors.library.caltech.edu/records/0ay3j-bst20/files/nphys993-s1.pdf" }, "resource_type": "article", "pub_year": "2008", "author_list": "Zimmermann, Bj\u00f6rn; Rolles, Daniel; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/gbwrn-dgf18", "eprint_id": 10503, "eprint_status": "archive", "datestamp": "2023-08-22 11:43:26", "lastmod": "2023-10-16 22:54:15", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Vizcaino-V", "name": { "family": "Vizcaino", "given": "V." } }, { "id": "Roberts-J", "name": { "family": "Roberts", "given": "J." } }, { "id": "Sullivan-J-P", "name": { "family": "Sullivan", "given": "J. P." } }, { "id": "Brunger-M-J", "name": { "family": "Brunger", "given": "M. J." } }, { "id": "Buckman-S-J", "name": { "family": "Buckman", "given": "S. J." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Elastic electron scattering from 3-hydroxytetrahydrofuran: experimental and theoretical studies", "ispublished": "pub", "full_text_status": "public", "note": "Copyright \u00a9 2008 Deutsche Physikalische Gesellschaft & Institute of Physics. \n\nReceived 4 March 2008; Published 6 May 2008. \n\nThis work is supported by the Australian Research Council. CW and VM acknowledge support by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, US Department of Energy, and use of the Jet Propulsion Laboratory's Supercomputing and Visualization Facility. It is a pleasure to acknowledge Laurie Campbell for the phase shift analysis of the DCS data and Darryl Jones for the Gaussian calculations of the dipole moments and polarizabilities. It is also a pleasure to acknowledge helpful discussions with Gustavo Garcia and Paul Burrow.\n\nPublished - VIZnjp08.pdf
", "abstract": "We report the results of measurements and calculations for elastic electron scattering from 3-hydroxytetrahydrofuran (C4H8O2). The measurements are performed with a crossed electron-target beam apparatus and the absolute cross-sections are determined using the relative flow technique. The calculations are carried out using the Schwinger multichannel method in the static-exchange plus polarization (SEP) approximation. A set of angular differential cross-sections (DCS) is provided at five incident energies (6.5, 8, 10, 15 and 20 eV) over an angular range of 20\u2013130\u00b0, and the energy dependence of the elastic DCS at a scattering angle of 120\u00b0 is also presented. Integral elastic and elastic momentum transfer cross-sections have also been derived and calculated. The results are compared with those of recent measurements and calculations for the structurally similar molecule tetrahydrofuran (C4H8O).", "date": "2008-05-06", "date_type": "published", "publication": "New Journal of Physics", "volume": "10", "number": "5", "publisher": "IOP", "pagerange": "053002", "id_number": "CaltechAUTHORS:VIZnjp08", "issn": "1367-2630", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:VIZnjp08", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1088/1367-2630/10/5/053002", "primary_object": { "basename": "VIZnjp08.pdf", "url": "https://authors.library.caltech.edu/records/gbwrn-dgf18/files/VIZnjp08.pdf" }, "resource_type": "article", "pub_year": "2008", "author_list": "Vizcaino, V.; Roberts, J.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/crg5m-q8433", "eprint_id": 10244, "eprint_status": "archive", "datestamp": "2023-08-22 11:28:59", "lastmod": "2023-10-16 22:45:22", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Allan-M", "name": { "family": "Allan", "given": "M." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Electron scattering in ethene: Excitation of the \u00e3 3B1u state, elastic scattering, and vibrational excitation", "ispublished": "pub", "full_text_status": "public", "keywords": "excited states; molecule-electron collisions; organic compounds; vibrational states", "note": "\u00a92008 The American Physical Society. \n\n(Received 8 February 2008; published 16 April 2008) \n\nWe thank Cynthia Trevisan and Tom Rescigno for providing their calculated cross sections in numerical form and Marco A.P. Lima for helpful discussions. This research is part of Swiss National Science Foundation Project No. 200020-113599/1. The work of C.W. and V.M. was supported by the Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy, and employed the resources of the Jet Propulsion Laboratory's Supercomputing and Visualization Facility.", "abstract": "Experimental and calculated absolute differential cross sections for the scattering of low-energy electrons from ethene are presented. Emphasis is on the excitation of the \u00e3 3B1u 3(pi,pi*) state, but selected elastic and vibrational excitation cross sections are also given. In contrast to earlier calculations, which were nearly a factor of 2 too large, the present calculation agrees very well with the experimental triplet excitation cross section in the threshold region. The improvement is due primarily to the inclusion of target polarization, which results in proper positioning of the pi* resonance, whose high-energy tail dominates the triplet state excitation near threshold. The present experimental elastic cross sections agree very well with recent calculations taking into account target polarization.", "date": "2008-04-01", "date_type": "published", "publication": "Physical Review A", "volume": "77", "number": "4", "publisher": "Physical Review A", "pagerange": "Art. No. 042715", "id_number": "CaltechAUTHORS:ALLpra08", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:ALLpra08", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.77.042715", "primary_object": { "basename": "ALLpra08.pdf", "url": "https://authors.library.caltech.edu/records/crg5m-q8433/files/ALLpra08.pdf" }, "resource_type": "article", "pub_year": "2008", "author_list": "Allan, M.; Winstead, C.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/bee47-5ve95", "eprint_id": 10090, "eprint_status": "archive", "datestamp": "2023-08-22 11:24:42", "lastmod": "2023-10-16 22:40:04", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Khakoo-M-A", "name": { "family": "Khakoo", "given": "M. A." } }, { "id": "Blumer-J", "name": { "family": "Blumer", "given": "J." } }, { "id": "Keane-K", "name": { "family": "Keane", "given": "K." } }, { "id": "Campbell-C", "name": { "family": "Campbell", "given": "C." } }, { "id": "Silva-H", "name": { "family": "Silva", "given": "H." } }, { "id": "Lopes-M-C-A", "name": { "family": "Lopes", "given": "M. C. A." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "da-Costa-R-F", "name": { "family": "da Costa", "given": "R. F." } }, { "id": "Ferrerira-L-G", "name": { "family": "Ferreira", "given": "L. G." } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "M. A. P." } }, { "id": "Bettega-M-H-F", "name": { "family": "Bettaega", "given": "M. H. F." } } ] }, "title": "Low-energy electron scattering from methanol and ethanol", "ispublished": "pub", "full_text_status": "public", "keywords": "molecule-electron collisions; organic compounds", "note": "\u00a92008 The American Physical Society. \n\n(Received 23 January 2008; published 9 April 2008) \n\nThis work was funded by the National Science Foundation through Grant No. PHY 0653452, under a collaborative program with CNPq-Brazil. We acknowledge work on the moveable source control electronics by Dr. James Gregory Childers and Narciso Guzman. Work by V.M. and C.W. was also supported by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy, and made use of the Jet Propulsion Laboratory's Supercomputing and Visualization Facility. M.C.A.L., H.S., R.F. da C., L.G.F., M.A.P.L., and M.H.F.B. acknowledge support from Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico CNPq, Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo FAPESP, Funda\u00e7\u00e3o Arauc\u00e1ria Paran\u00e1 State Agency, Finep under project CT-Infra, and Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior CAPES. Some of the computer calculations in Brazil were performed at the CENAPAD-SP.", "abstract": "Measured and calculated differential cross sections for elastic (rotationally unresolved) electron scattering from two primary alcohols, methanol (CH3OH) and ethanol (C2H5OH), are reported. The measurements are obtained using the relative flow method with helium as the standard gas and a thin aperture as the collimating target gas source. The relative flow method is applied without the restriction imposed by the relative flow pressure conditions on helium and the unknown gas. The experimental data were taken at incident electron energies of 1, 2, 5, 10, 15, 20, 30, 50, and 100 eV and for scattering angles of 5\u00b0\u2013130\u00b0. There are no previous reports of experimental electron scattering differential cross sections for CH3OH and C2H5OH in the literature. The calculated differential cross sections are obtained using two different implementations of the Schwinger multichannel method, one that takes all electrons into account and is adapted for parallel computers, and another that uses pseudopotentials and considers only the valence electrons. Comparison between theory and experiment shows that theory is able to describe low-energy electron scattering from these polyatomic targets quite well.", "date": "2008-04", "date_type": "published", "publication": "Physical Review A", "volume": "77", "number": "4", "publisher": "American Physical Society", "pagerange": "Art. No. 042705", "id_number": "CaltechAUTHORS:KHApra08b", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:KHApra08b", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.77.042705", "primary_object": { "basename": "KHApra08.pdf", "url": "https://authors.library.caltech.edu/records/bee47-5ve95/files/KHApra08.pdf" }, "resource_type": "article", "pub_year": "2008", "author_list": "Khakoo, M. A.; Blumer, J.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/60xnj-71c89", "eprint_id": 9613, "eprint_status": "archive", "datestamp": "2023-08-22 11:08:51", "lastmod": "2023-10-16 22:23:11", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Maddern-T-M", "name": { "family": "Maddern", "given": "Todd M." } }, { "id": "Hargreaves-L-R", "name": { "family": "Hargreaves", "given": "Leigh R." }, "orcid": "0000-0001-5023-6300" }, { "id": "Francis-Staite-J-R", "name": { "family": "Francis-Staite", "given": "Jessica R." } }, { "id": "Brunger-M-J", "name": { "family": "Brunger", "given": "Michael J." } }, { "id": "Buckman-S-J", "name": { "family": "Buckman", "given": "Stephen J." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Absolute Electron Scattering Cross Sections for the CF2 Radical", "ispublished": "pub", "full_text_status": "public", "note": "\u00a92008 The American Physical Society. \n\n(Received 20 November 2007; published 14 February 2008) \n\nWe thank the Australian Research Council for financial support through their Centre of Excellence program, G. Hewitt, B. Gilbert, R. Northeast, and Steve Battisson for technical assistance, and Professor H. Hotop and Professor P. Chen for their informative discussions. C.W. and V. M. acknowledge support by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy, and use of the resources of the Jet Propulsion Laboratory's Supercomputing and Visualization Facility.", "abstract": "Using a crossed electron-molecular beam experiment, featuring a skimmed nozzle beam with pyrolytic radical production, absolute elastic cross sections for electron scattering from the CF2 molecule have been measured. A new technique for placing measured cross sections on an absolute scale is used for molecular beams produced as skimmed supersonic jets. Absolute differential cross sections for CF2 are reported for incident electron energies of 30\u201350 eV and over an angular range of 20\u2013135 deg. Integral cross sections are subsequently derived from those data. The present data are compared to new theoretical predictions for the differential and integral scattering cross sections, as calculated with the Schwinger multichannel variational method using the static-exchange and static-exchange plus polarization approximations.", "date": "2008-02-15", "date_type": "published", "publication": "Physical Review Letters", "volume": "100", "number": "6", "publisher": "American Physical Society", "pagerange": "Art. No. 063202", "id_number": "CaltechAUTHORS:MADprl08", "issn": "0031-9007", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:MADprl08", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevLett.100.063202", "primary_object": { "basename": "MADprl08.pdf", "url": "https://authors.library.caltech.edu/records/60xnj-71c89/files/MADprl08.pdf" }, "resource_type": "article", "pub_year": "2008", "author_list": "Maddern, Todd M.; Hargreaves, Leigh R.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/y4b51-qfw31", "eprint_id": 8635, "eprint_status": "archive", "datestamp": "2023-08-22 09:48:39", "lastmod": "2023-10-16 21:36:11", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Sanchez-S-d'A", "name": { "family": "Sanchez", "given": "Sergio d'Almeida" } } ] }, "title": "Interaction of low-energy electrons with the pyrimidine bases and nucleosides of DNA", "ispublished": "pub", "full_text_status": "public", "note": "\u00a92007 American Institute of Physics. \n\n(Received 29 May 2007; accepted 19 June 2007; published online 30 August 2007) \n\nWe gratefully acknowledge support of this work by the U.S. Department of Energy, Office of Basic Energy Sciences, and use of the computational resources of the Caltech-JPL Supercomputing Project. One of the S.d'A.S. acknowledges support by the Brazilian agencies CAPES and FAPESP.", "abstract": "We report computed cross sections for the elastic scattering of slow electrons by the pyrimidine bases of DNA, thymine and cytosine, and by the associated nucleosides, deoxythymidine and deoxycytidine. For the isolated bases, we carried out calculations both with and without the inclusion of polarization effects. For the nucleosides, we neglect polarization effects but estimate their influence on resonance positions by comparison with the results for the corresponding bases. Where possible, we compare our results with experiment and previous calculations.", "date": "2007-08-28", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "127", "number": "8", "publisher": "Journal of Chemical Physics", "pagerange": "Art. No. 085105", "id_number": "CaltechAUTHORS:WINjcp07", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:WINjcp07", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1063/1.2757617", "primary_object": { "basename": "WINjcp07.pdf", "url": "https://authors.library.caltech.edu/records/y4b51-qfw31/files/WINjcp07.pdf" }, "resource_type": "article", "pub_year": "2007", "author_list": "Winstead, Carl; McKoy, Vincent; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/w2p9z-anb60", "eprint_id": 8455, "eprint_status": "archive", "datestamp": "2023-08-22 09:27:13", "lastmod": "2023-10-16 21:29:25", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Low-energy electron scattering by pyrazine", "ispublished": "pub", "full_text_status": "public", "keywords": "DNA; molecular configurations; molecule-electron collisions; organic compounds; resonant states", "note": "\u00a92007 The American Physical Society \n\n(Received 4 June 2007; published 18 July 2007) \n\nThis work was supported by the Department of Energy, Office of Basic Energy Sciences. We gratefully acknowledge use of the computational resources of the Jet Propulsion Laboratory's Supercomputing and Visualization Facility.", "abstract": "We report cross sections for low-energy elastic electron collisions with the diazabenzene molecule pyrazine, obtained from first-principles calculations. The integral elastic cross section exhibits three sharp peaks that are nominally shape resonances associated with trapping in the vacant pi* molecular orbitals. Although the two lowest-energy resonances do in fact prove to be nearly pure single-channel shape resonances, the third contains a considerable admixture of core-excited character, and accounting for this channel coupling effect is essential to obtaining an accurate resonance energy. Such resonant channel coupling has implications for electron interactions with the DNA bases, especially the pyrimidine bases for which pyrazine is a close analog. In the absence of data on pyrazine itself, we compare our elastic differential cross section to measurements on benzene and find close agreement.", "date": "2007-07-01", "date_type": "published", "publication": "Physical Review A", "volume": "76", "number": "1", "publisher": "Physical Review A", "pagerange": "Art. No. 012712", "id_number": "CaltechAUTHORS:WINpra07", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:WINpra07", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.76.012712", "primary_object": { "basename": "WINpra07.pdf", "url": "https://authors.library.caltech.edu/records/w2p9z-anb60/files/WINpra07.pdf" }, "resource_type": "article", "pub_year": "2007", "author_list": "Winstead, Carl and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/n4y09-dsp78", "eprint_id": 7635, "eprint_status": "archive", "datestamp": "2023-08-22 08:44:36", "lastmod": "2023-10-16 21:00:59", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Resonant Channel Coupling in Electron Scattering by Pyrazine", "ispublished": "pub", "full_text_status": "public", "note": "\u00a92007 The American Physical Society. \n\n(Received 18 December 2006; published 13 March 2007) \n\nWe gratefully acknowledge support of this work by the U.S. Department of Energy, Office of Basic Energy Sciences, and use of the computational resources of the Caltech-JPL Supercomputing Project. Figures 1 and 2 were prepared using MOLDEN [25].", "abstract": "Detailed investigation of the three low-energy resonances seen in electron scattering by the diazabenzene molecule pyrazine reveals that the first two are nearly pure single-channel shape resonances, but the third is, as long suspected, heavily mixed with core-excited resonances built on low-lying triplet states. Such resonant channel coupling is likely to be widespread in pi-ring molecules, including the nucleobases of DNA and RNA, where it may form a pathway for radiation damage.", "date": "2007-03-16", "date_type": "published", "publication": "Physical Review Letters", "volume": "98", "number": "11", "publisher": "American Physical Society", "pagerange": "Art. No. 113201", "id_number": "CaltechAUTHORS:WINprl07", "issn": "0031-9007", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:WINprl07", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevLett.98.113201", "primary_object": { "basename": "WINprl07.pdf", "url": "https://authors.library.caltech.edu/records/n4y09-dsp78/files/WINprl07.pdf" }, "resource_type": "article", "pub_year": "2007", "author_list": "Winstead, Carl and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/vvm64-nrz20", "eprint_id": 7370, "eprint_status": "archive", "datestamp": "2023-08-22 08:26:06", "lastmod": "2023-10-16 20:52:07", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Varella-M-T-do-N", "name": { "family": "Varella", "given": "M\u00e1rcio T. do N." } }, { "id": "Arasaki-Yasuki", "name": { "family": "Arasaki", "given": "Yasuki" } }, { "id": "Ushiyama-Hiroshi", "name": { "family": "Ushiyama", "given": "Hiroshi" } }, { "id": "Takatsuka-Kazuo", "name": { "family": "Takatsuka", "given": "Kazuo" } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Real-time observation of intramolecular proton transfer in the electronic ground state of chloromalonaldehyde: An ab initio study of time-resolved photoelectron spectra", "ispublished": "pub", "full_text_status": "public", "keywords": "chemical exchanges; intramolecular mechanics; molecular electronic states; organic compounds; ab initio calculations; time resolved spectra; photoelectron spectra; photoionisation; vibrational states; Franck-Condon factors", "note": "\u00a92007 American Institute of Physics. \n\n(Received 11 September 2006; accepted 14 December 2006; published online 2 February 2007) \n\nThis work has been supported by the National Science Foundation (U.S.) and by a Grant-in-Aid for Basic Science and the 21st Century COE Program for Frontier in Fundamental Chemistry from the Ministry of Education, Culture, Sports, Science, and Technology of Japan. M.T.N.V. thanks JSPS for a Postdoctoral Fellowship.\n\nPublished - VARjcp07.pdf
", "abstract": "The authors report on studies of time-resolved photoelectron spectra of intramolecular proton transfer in the ground state of chloromalonaldehyde, employing ab initio photoionization matrix elements and effective potential surfaces of reduced dimensionality, wherein the couplings of proton motion to the other molecular vibrational modes are embedded by averaging over classical trajectories. In the simulations, population is transferred from the vibrational ground state to vibrationally hot wave packets by pumping to an excited electronic state and dumping with a time-delayed pulse. These pump-dump-probe simulations demonstrate that the time-resolved photoelectron spectra track proton transfer in the electronic ground state well and, furthermore, that the geometry dependence of the matrix elements enhances the tracking compared with signals obtained with the Condon approximation. Photoelectron kinetic energy distributions arising from wave packets localized in different basins are also distinguishable and could be understood, as expected, on the basis of the strength of the optical couplings in different regions of the ground state potential surface and the Franck-Condon overlaps of the ground state wave packets with the vibrational eigenstates of the ion potential surface.", "date": "2007-02-07", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "126", "number": "5", "publisher": "American Institute of Physics", "pagerange": "Art. No. 054303", "id_number": "CaltechAUTHORS:VARjcp07", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:VARjcp07", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Ministry of Education, Culture, Sports, Science and Technology (MEXT)" }, { "agency": "Japan Society for the Promotion of Science (JSPS)" } ] }, "doi": "10.1063/1.2432119", "primary_object": { "basename": "VARjcp07.pdf", "url": "https://authors.library.caltech.edu/records/vvm64-nrz20/files/VARjcp07.pdf" }, "resource_type": "article", "pub_year": "2007", "author_list": "Varella, M\u00e1rcio T. do N.; Arasaki, Yasuki; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/jr0p8-j3192", "eprint_id": 9353, "eprint_status": "archive", "datestamp": "2023-08-22 07:55:11", "lastmod": "2023-10-16 22:09:48", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } } ] }, "title": "Interactions of slow electrons with biomolecules", "ispublished": "pub", "full_text_status": "public", "note": "Copyright \u00a9 IOP Publishing Limited 2007. \n\nWe acknowledge support of this work by the U.S. Department of Energy, Office of Basic Energy Sciences, and use of the resources of the JPL Supercomputing and Visualization Facility. \n\nXXV International Conference on Photonic, Electronic and Atomic Collisions, Freiburg, Germany, 25\u201331 July 2007. Journal of Physics: Conference Series vol. 88 (2007). http://www.iop.org/EJ/toc/1742-6596/88/1", "abstract": "We report on results of computational studies of the interaction of slow electrons with the purine and pyrimidine bases of DNA, as well as with their associated nucleosides and nucleotides. The calculations focus on characterisation of the \u03c0* resonances associated with the bases and also provide general information on the scattering of slow electrons by these targets. High-level studies of the \u03c0* resonances in pyrazine, a close analogue of the pyrimidine bases, indicate that the higher-energy \u03c0* resonances in these bases may in fact contain large admixtures of core-excited character built on low-lying triplet states. Decay into such triplet states may provide a mechanism for damage to DNA.", "date": "2007", "date_type": "published", "publication": "Journal of Physics: Conference Series", "volume": "88", "publisher": "IOP", "pagerange": "Art. No. 012072", "id_number": "CaltechAUTHORS:MCKjpcs07", "issn": "1742-6596", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:MCKjpcs07", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1088/1742-6596/88/1/012072", "primary_object": { "basename": "MCKjpcs07.pdf", "url": "https://authors.library.caltech.edu/records/jr0p8-j3192/files/MCKjpcs07.pdf" }, "resource_type": "article", "pub_year": "2007", "author_list": "McKoy, Vincent and Winstead, Carl" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/kgnh1-mkx72", "eprint_id": 6861, "eprint_status": "archive", "datestamp": "2023-08-22 07:54:14", "lastmod": "2023-10-16 20:34:35", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Interaction of low-energy electrons with the purine bases, nucleosides, and nucleotides of DNA", "ispublished": "pub", "full_text_status": "public", "keywords": "DNA; molecular biophysics; polarisation", "note": "\u00a92006 American Institute of Physics \n\n(Received 30 October 2006; accepted 27 November 2006; published online 28 December 2006) \n\nThe authors gratefully acknowledge support of this work by the U.S. Department of Energy, Office of Basic Energy Sciences, and use of the computational resources of the Caltech-Jet Propulsion Laboratory Supercomputing Project.", "abstract": "The authors report results from computational studies of the interaction of low-energy electrons with the purine bases of DNA, adenine and guanine, as well as with the associated nucleosides, deoxyadenosine and deoxyguanosine, and the nucleotide deoxyadenosine monophosphate. Their calculations focus on the characterization of the pi* shape resonances associated with the bases and also provide general information on the scattering of slow electrons by these targets. Results are obtained for adenine and guanine both with and without inclusion of polarization effects, and the resonance energy shifts observed due to polarization are used to predict pi* resonance energies in associated nucleosides and nucleotides, for which static-exchange calculations were carried out. They observe slight shifts between the resonance energies in the isolated bases and those in the nucleosides.", "date": "2006-12-28", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "125", "number": "24", "publisher": "Journal of Chemical Physics", "pagerange": "Art. No. 244302", "id_number": "CaltechAUTHORS:WINjcp06c", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:WINjcp06c", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1063/1.2424456", "primary_object": { "basename": "WINjcp06c.pdf", "url": "https://authors.library.caltech.edu/records/kgnh1-mkx72/files/WINjcp06c.pdf" }, "resource_type": "article", "pub_year": "2006", "author_list": "Winstead, Carl and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/bkd05-7eg88", "eprint_id": 6195, "eprint_status": "archive", "datestamp": "2023-08-22 07:11:38", "lastmod": "2023-10-16 20:11:06", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Low-energy electron collisions with gas-phase uracil", "ispublished": "pub", "full_text_status": "public", "keywords": "DNA; molecular biophysics; electron impact excitation; triplet state; electron attachment; dissociation", "note": "\u00a92006 American Institute of Physics \n\n(Received 26 June 2006; accepted 16 August 2006; published online 6 November 2006) \n\nThis work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, and employed computational resources of the Caltech\u2013JPL Supercomputing Project.", "abstract": "We have studied gas-phase collisions between slow electrons and uracil molecules with a view to understanding the resonance structure of the scattering cross section. Our symmetry-resolved results for elastic scattering, computed in the fixed-nuclei, static-exchange and static-exchange-plus-polarization approximations, provide locations for the expected pi* shape resonances and indicate the possible presence of a low-energy sigma* resonance as well. Electron-impact excitation calculations were carried out for low-lying triplet and singlet excitation channels and yield a very large singlet cross section. We discuss the connection between the resonances found in our elastic cross section and features observed in dissociative attachment.", "date": "2006-11-07", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "125", "number": "17", "publisher": "Journal of Chemical Physics", "pagerange": "Art. No. 174304", "id_number": "CaltechAUTHORS:WINjcp06b", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:WINjcp06b", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1063/1.2353147", "primary_object": { "basename": "WINjcp06b.pdf", "url": "https://authors.library.caltech.edu/records/bkd05-7eg88/files/WINjcp06b.pdf" }, "resource_type": "article", "pub_year": "2006", "author_list": "Winstead, Carl and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/k5vdt-2tv19", "eprint_id": 61594, "eprint_status": "archive", "datestamp": "2023-08-22 07:07:48", "lastmod": "2023-10-25 15:01:35", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rolles-D", "name": { "family": "Rolles", "given": "Daniel" } }, { "id": "Braune-M", "name": { "family": "Braune", "given": "Markus" } }, { "id": "Cvejanovi\u0107-S", "name": { "family": "Cvejanovic", "given": "Slobodan" } }, { "id": "Ge\u00dfner-O", "name": { "family": "Ge\u00dfner", "given": "Oliver" } }, { "id": "Hentges-R", "name": { "family": "Hentges", "given": "Rainer" } }, { "id": "Korica-S", "name": { "family": "Korica", "given": "Sanja" } }, { "id": "Langer-B", "name": { "family": "Langer", "given": "Burkhard" } }, { "id": "Lischke-T", "name": { "family": "Lischke", "given": "Toralf" } }, { "id": "Pr\u00fcmper-G", "name": { "family": "Pr\u00fcmper", "given": "Georg" } }, { "id": "Reink\u00f6ster-A", "name": { "family": "Reink\u00f6ster", "given": "Axel" } }, { "id": "Viefhaus-J", "name": { "family": "Viefhaus", "given": "Jens" } }, { "id": "Zimmermann-B", "name": { "family": "Zimmermann", "given": "Bj\u00f6rn" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vince" } }, { "id": "Becker-U", "name": { "family": "Becker", "given": "Uwe" } } ] }, "title": "Probing the transition from non-localization to localization by K-shell photoemission from isotope-substituted N_2", "ispublished": "pub", "full_text_status": "restricted", "keywords": "Inner-shell photoionization; Isotope effect; Coherence; Core hole localization", "note": "\u00a9 2006 Elsevier. \n\nAccepted 27 July 2005. \n\nThe authors acknowledge the essential contributions of R. Di\u00e9z Mui\u00f1o, F.J. Garc\u00eda de Abajo, C.S Fadley and M.A. Van Hove to the MSNSP calculations shown in Fig. 1 and many insightful discussion about core-hole delocalisation and coherent photoelectron emission in homonuclear molecules. The help of R. P\u00fcttner and F. Gelmukhanov in the interpretation of the effect of isotope substitution on the vibrational structure and the Franck-Condon factors is also greatly acknowledged.", "abstract": "In homonuclear diatomic molecules such as N_2, the inversion symmetry of the system causes non-local, coherent behavior of the otherwise localized core holes. The non-locality of the electron emission and the remaining core hole changes in a continuous way into partially localized behaviour if a gradual breakdown of the inversion symmetry is induced by isotope substitution. This is reflected by a loss of interference and a parity mixing of the outgoing photoelectron waves. Our results represent the first experimentally observed isotope effect on the electronic structure of a diatomic molecule.", "date": "2006-11", "date_type": "published", "publication": "Radiation Physics and Chemistry", "volume": "75", "number": "11", "publisher": "Elsevier", "pagerange": "1514-1518", "id_number": "CaltechAUTHORS:20151027-154125247", "issn": "0969-806X", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151027-154125247", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1016/j.radphyschem.2005.07.012", "resource_type": "article", "pub_year": "2006", "author_list": "Rolles, Daniel; Braune, Markus; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/h66cx-gzk94", "eprint_id": 5368, "eprint_status": "archive", "datestamp": "2023-08-22 07:02:05", "lastmod": "2023-10-16 19:11:00", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Flaherty-D-W", "name": { "family": "Flaherty", "given": "D. W." } }, { "id": "Kasper-M-A", "name": { "family": "Kasper", "given": "M. A." } }, { "id": "Baio-J-E", "name": { "family": "Baio", "given": "J. E." } }, { "id": "Graves-D-B", "name": { "family": "Graves", "given": "D. B." } }, { "id": "Winters-H-F", "name": { "family": "Winters", "given": "H. F." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Electron impact dissociation cross sections for C2F6", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2006 IOP Publishing Limited\n\nReceived 5 August 2006, in final form 29 August 2006. Published 29 September 2006. Print publication: Issue 20 (21 October 2006) \n\nThe authors acknowledge the IBM Almaden Research\nCenter for donating much of the experimental apparatus.\nThis research was funded in part by the NSF-SRC ERC for Environmentally Benign Semiconductor Manufacturing. Work by CW and VM was funded by Sematech Inc. and by the Department of Energy, Office of Basic Energy Sciences. The authors gratefully acknowledge Professor J H Moore for discussions and unpublished data. Additionally, assistance from Bing Ji of Air Products is greatly appreciated.", "abstract": "Absolute total dissociation cross sections for electron impact, \u03c3t,diss, from 8 to 700 eV are reported for C2F6. A dense set of data was obtained in the technologically important 8\u201330 eV energy range relevant to modelling the type of plasmas used in both fundamental and applied scientific investigations. The threshold for dissociation was found to be 12.0 \u00b1 0.2 eV and appears to be associated with a Rydberg state. Estimated values for the total neutral dissociation cross section, \u03c3neut,diss, were obtained by subtracting the ionization cross sections (all ionizing events cause dissociation) from the total dissociation cross section. It is shown that a calibration error in a paper by one of us (HFW) caused a distortion of several previous investigations. When the data from the present work are used to recalibrate data from swarm experiments, agreement becomes quite reasonable. There is now a consistent set of data obtained from several investigators which describe the dissociation of C2F6. Neutral dissociation cross sections are obtained from electron-impact excitation calculations and found to be in reasonable agreement with measurements over most of the energy range.", "date": "2006-10-21", "date_type": "published", "publication": "Journal of Physics D: Applied Physics", "volume": "39", "number": "20", "publisher": "IOP", "pagerange": "4393-4399", "id_number": "CaltechAUTHORS:FLAjpd06", "issn": "0022-3727", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:FLAjpd06", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1088/0022-3727/39/20/015", "primary_object": { "basename": "FLAjpd06.pdf", "url": "https://authors.library.caltech.edu/records/h66cx-gzk94/files/FLAjpd06.pdf" }, "resource_type": "article", "pub_year": "2006", "author_list": "Flaherty, D. W.; Kasper, M. A.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/zmcd6-gaf71", "eprint_id": 5125, "eprint_status": "archive", "datestamp": "2023-08-22 06:29:53", "lastmod": "2023-10-16 19:02:46", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Hemmers-O", "name": { "family": "Hemmers", "given": "O." } }, { "id": "Guillemin-R", "name": { "family": "Guillemin", "given": "R." } }, { "id": "Rolles-D", "name": { "family": "Rolles", "given": "D." } }, { "id": "Wolska-A", "name": { "family": "Wolska", "given": "A." } }, { "id": "Lindle-D-W", "name": { "family": "Lindle", "given": "D. W." } }, { "id": "Kanter-E-P", "name": { "family": "Kanter", "given": "E. P." } }, { "id": "Kr\u00e4ssig-B", "name": { "family": "Kr\u00e4ssig", "given": "B." } }, { "id": "Southworth-S-H", "name": { "family": "Southworth", "given": "S. H." } }, { "id": "Wehlitz-H", "name": { "family": "Wehlitz", "given": "R." } }, { "id": "Zimmermann-B", "name": { "family": "Zimmermann", "given": "B." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Langhoff-P-W", "name": { "family": "Langhoff", "given": "P. W." } } ] }, "title": "Low-Energy Nondipole Effects in Molecular Nitrogen Valence-Shell Photoionization", "ispublished": "pub", "full_text_status": "public", "note": "\u00a92006 The American Physical Society \n\n(Received 2 June 2006; published 7 September 2006) \n\nWe acknowledge support of the ANL group by the Chemical Sciences, Geosciences, and Biosciences Division of the Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy, Contract No. W-31-109-Eng-38 and of the UNLV group by NSF Grant No. PHY-01-40375. The University of Wisconsin SRC is supported by NSF Grant No. DMR-0084402, and the ALS (LBNL) was supported by DOE Materials Science Division, BES, OER under Contract No. DE-AC03-76SF00098.", "abstract": "Observations are reported for the first time of significant nondipole effects in the photoionization of the outer-valence orbitals of diatomic molecules. Measured nondipole angular-distribution parameters for the 3sigmag, 1piu, and 2sigmau shells of N2 exhibit spectral variations with incident photon energies from thresholds to ~200 eV which are attributed via concomitant calculations to particular final-state symmetry waves arising from (E1)[direct-product](M1,E2) radiation-matter interactions first-order in photon momentum. Comparisons with previously reported K-edge studies in N2 verify linear scaling with photon momentum, accounting in part for the significantly enhanced nondipole behavior observed in inner-shell ionization at correspondingly higher momentum values in this molecule.", "date": "2006-09-08", "date_type": "published", "publication": "Physical Review Letters", "volume": "97", "number": "10", "publisher": "American Physical Society", "pagerange": "Art. No. 103006", "id_number": "CaltechAUTHORS:HEMprl06", "issn": "0031-9007", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:HEMprl06", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevLett.97.103006", "primary_object": { "basename": "HEMprl06.pdf", "url": "https://authors.library.caltech.edu/records/zmcd6-gaf71/files/HEMprl06.pdf" }, "resource_type": "article", "pub_year": "2006", "author_list": "Hemmers, O.; Guillemin, R.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/sdcp7-n0556", "eprint_id": 6196, "eprint_status": "archive", "datestamp": "2023-08-22 06:22:37", "lastmod": "2023-10-16 20:11:08", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Low-energy electron scattering by deoxyribose and related molecules", "ispublished": "pub", "full_text_status": "public", "keywords": "molecule-electron collisions; DNA; molecular configurations; ab initio calculations", "note": "\u00a92006 American Institute of Physics \n\n(Received 8 June 2006; accepted 10 July 2006; published online 17 August 2006) \n\nSergio d'A. Sanchez performed preliminary calculations on deoxyribose while a visitor at Caltech. The authors gratefully acknowledge support of this work by the U.S. Department of Energy, Office of Basic Energy Sciences, and use of the computational resources of the Caltech-JPL Supercomputing Project.", "abstract": "We apply first-principles computational methods to study elastic scattering of low-energy electrons by 2-deoxyribose and 2-deoxyribose monophosphate, which are of interest as components of the DNA backbone, and to tetrahydrofuran (THF), which has been studied as a deoxyribose analog. To investigate the dependence of the scattering process on the molecular conformation, we examine Cs and C2 conformers of THF as well as the planar C2v geometry imposed in earlier calculations. There is little difference between the elastic cross sections determined at the nonplanar geometries, but there are noticeable differences between those results and the cross sections computed using the planar ring. By comparing results for tetrahydrofuran obtained with and without inclusion of polarization effects, we obtain energy shifts that are applied to the computed resonance positions for deoxyribose and deoxyribose monophosphate.", "date": "2006-08-21", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "125", "number": "7", "publisher": "Journal of Chemical Physics", "pagerange": "Art. No. 074302", "id_number": "CaltechAUTHORS:WINjcp06a", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:WINjcp06a", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1063/1.2263824", "primary_object": { "basename": "WINjcp06a.pdf", "url": "https://authors.library.caltech.edu/records/sdcp7-n0556/files/WINjcp06a.pdf" }, "resource_type": "article", "pub_year": "2006", "author_list": "Winstead, Carl and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/qv5j0-pcd22", "eprint_id": 4433, "eprint_status": "archive", "datestamp": "2023-08-22 06:14:54", "lastmod": "2023-10-16 17:45:30", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Bettega-M-H-F", "name": { "family": "Bettega", "given": "M. H. F." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Low-energy electron scattering by N2O", "ispublished": "pub", "full_text_status": "public", "keywords": "nitrogen compounds; molecule-electron collisions; polarisation", "note": "\u00a92006 The American Physical Society \n\n(Received 23 March 2006; published 8 August 2006) \n\nM.H.F.B. acknowledges support from the Brazilian agency Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico CNPq under NSF/CNPq Project No. 490166/2003-2 and from the Paran\u00e1 State Agengy Funda\u00e7\u00e3o Arauc\u00e1ria. C.W. and V.M. acknowledge support from U.S. Department of Energy, Office of Basic Energy Sciences, and U.S. National Science Foundation, Office of International Science and Engineering. M.H.F.B. acknowledges computational support from FINEP under Project No. CT-Infra 1 and also from Professor Carlos de Carvalho at DFis-UFPR. The authors acknowledge computational support from the Caltech-JPL Supercomputing Project and the Caltech Center for Advanced Computing Research (CACR). M.H.F.B. thanks Professor Marco A. P. Lima for helpful conversations.", "abstract": "We present elastic integral, differential, and momentum-transfer cross sections for electron collisions with N2O. We show that, with a slight modification of a method of incorporating polarization effects proposed recently by us [Winstead, McKoy, and Bettega, Phys. Rev. A 72, 042721 (2005)] along with a flexible one-particle basis set, we can reproduce features in the experimental data that were not reproduced by earlier calculations. We also find evidence of a Ramsauer-Townsend minimum, which our calculation places at about 0.2 eV.", "date": "2006-08-01", "date_type": "published", "publication": "Physical Review A", "volume": "74", "number": "2", "publisher": "Physical Review A", "pagerange": "Art. No. 022711", "id_number": "CaltechAUTHORS:BETpra06", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:BETpra06", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.74.022711", "primary_object": { "basename": "BETpra06.pdf", "url": "https://authors.library.caltech.edu/records/qv5j0-pcd22/files/BETpra06.pdf" }, "resource_type": "article", "pub_year": "2006", "author_list": "Bettega, M. H. F.; Winstead, C.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/23mah-bkx39", "eprint_id": 6185, "eprint_status": "archive", "datestamp": "2023-08-22 06:09:32", "lastmod": "2023-10-16 20:10:43", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Hoshino-M", "name": { "family": "Hoshino", "given": "M." } }, { "id": "Nakagawa-K", "name": { "family": "Nakagawa", "given": "K." } }, { "id": "Tanaka-T", "name": { "family": "Tanaka", "given": "T." } }, { "id": "Kitajima-M", "name": { "family": "Kitajima", "given": "M." } }, { "id": "Tanaka-H", "name": { "family": "Tanaka", "given": "H." } }, { "id": "De-Fanis-A", "name": { "family": "De Fanis", "given": "A." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "K." } }, { "id": "Zimmermann-B", "name": { "family": "Zimmermann", "given": "B." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Ueda-K", "name": { "family": "Ueda", "given": "K." } } ] }, "title": "Vibrationally resolved partial cross sections and asymmetry parameters for carbon K-shell photoionization of the CO_2 molecule", "ispublished": "pub", "full_text_status": "public", "note": "Copyright \u00a9 Institute of Physics and IOP Publishing Limited 2006. \n\nReceived 10 April 2006, in final form 23 May 2006. Published 11 July 2006. Print publication: Issue 14 (28 July 2006) \n\nThe experiment was carried out with the approval of the SPring-8 program review committee. This study was supported by Grants-in-Aid for Scientific Research from the Japanese Society for the Promotion of Science and a grant from the National Science Foundation (USA).\n\nPublished - HOSjpb06.pdf
", "abstract": "We have measured the vibrationally resolved partial cross sections \\sigma_{v_1^{\\prime}} and asymmetry parameters \\beta_{v_1^{\\prime}} for C K-shell photoionization of the CO2 molecule in the \u03a3u shape resonance region above the C K-shell ionization threshold. The positions of both the maxima of \\sigma_{v_1^{\\prime}} and the minima of \\beta_{v_1^{\\prime}} move towards the C K-shell threshold with increasing symmetric stretching vibrational excitation v'1 in the C 1s single-hole state. Calculations employing the relaxed-core Hartree\u2013Fock approach reproduce the observed vibrational effects.", "date": "2006-07-28", "date_type": "published", "publication": "Journal of Physics B: Atomic, Molecular and Optical Physics", "volume": "39", "number": "14", "publisher": "IOP", "pagerange": "3047-3056", "id_number": "CaltechAUTHORS:HOSjpb06", "issn": "0953-4075", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:HOSjpb06", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Japan Society for the Promotion of Science (JSPS)" }, { "agency": "NSF" } ] }, "doi": "10.1088/0953-4075/39/14/012", "primary_object": { "basename": "HOSjpb06.pdf", "url": "https://authors.library.caltech.edu/records/23mah-bkx39/files/HOSjpb06.pdf" }, "resource_type": "article", "pub_year": "2006", "author_list": "Hoshino, M.; Nakagawa, K.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/8v295-pzs21", "eprint_id": 4105, "eprint_status": "archive", "datestamp": "2023-08-22 05:33:12", "lastmod": "2023-10-16 17:37:10", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Varella-M-T-do-N", "name": { "family": "Varella", "given": "M\u00e1rcio T. do N." } }, { "id": "Arasaki-Yasuki", "name": { "family": "Arasaki", "given": "Yasuki" } }, { "id": "Ushiyama-Hiroshi", "name": { "family": "Ushiyama", "given": "Hiroshi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Takatsuka-Kazuo", "name": { "family": "Takatsuka", "given": "Kazuo" } } ] }, "title": "Time-resolved photoelectron spectroscopy of proton transfer in the ground state of chloromalonaldehyde: Wave-packet dynamics on effective potential surfaces of reduced dimensionality", "ispublished": "pub", "full_text_status": "public", "keywords": "organic compounds; chemical exchanges; potential energy surfaces; reaction kinetics theory; time resolved spectra; photoelectron spectra; spectrochemical analysis; ground states", "note": "\u00a92006 American Institute of Physics. \n\n(Received 14 July 2005; accepted 8 March 2006; published online 17 April 2006) \n\nThis work has been supported by Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo\u2013FAPESP (Brazil), by the National Science Foundation (U.S.), and by a Grant-in-Aid for Basic Science and the 21st Century COE Program for Frontier in Fundamental Chemistry from the Ministry of Education Science Sports and Culture of Japan.\n\nPublished - VARjcp06.pdf
", "abstract": "We report on a simple but widely useful method for obtaining time-independent potential surfaces of reduced dimensionality wherein the coupling between reaction and substrate modes is embedded by averaging over an ensemble of classical trajectories. While these classically averaged potentials with their reduced dimensionality should be useful whenever a separation between reaction and substrate modes is meaningful, their use brings about significant simplification in studies of time-resolved photoelectron spectra in polyatomic systems where full-dimensional studies of skeletal and photoelectron dynamics can be prohibitive. Here we report on the use of these effective potentials in the studies of dump-probe photoelectron spectra of intramolecular proton transfer in chloromalonaldehyde. In these applications the effective potentials should provide a more realistic description of proton-substrate couplings than the sudden or adiabatic approximations commonly employed in studies of proton transfer. The resulting time-dependent photoelectron signals, obtained here assuming a constant value of the photoelectron matrix element for ionization of the wave packet, are seen to track the proton transfer.", "date": "2006-04-21", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "124", "number": "15", "publisher": "American Institute of Physics", "pagerange": "Art. No. 154302", "id_number": "CaltechAUTHORS:VARjcp06", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:VARjcp06", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo (FAPESP)" }, { "agency": "NSF" }, { "agency": "Ministry of Education, Culture, Sports, Science and Technology (MEXT)" } ] }, "doi": "10.1063/1.2191852", "primary_object": { "basename": "VARjcp06.pdf", "url": "https://authors.library.caltech.edu/records/8v295-pzs21/files/VARjcp06.pdf" }, "resource_type": "article", "pub_year": "2006", "author_list": "Varella, M\u00e1rcio T. do N.; Arasaki, Yasuki; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/c810j-n8c63", "eprint_id": 2505, "eprint_status": "archive", "datestamp": "2023-08-22 04:55:29", "lastmod": "2023-10-13 23:34:13", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Elastic electron scattering by fullerene, C60", "ispublished": "pub", "full_text_status": "public", "keywords": "fullerenes; atomic clusters; molecule-electron collisions; variational techniques", "note": "\u00a92006 The American Physical Society \n\n(Received 12 July 2005; published 17 January 2006) \n\nThis work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, and employed computational resources of the Caltech-JPL Supercomputing Project.", "abstract": "We report cross sections for elastic scattering of low-energy electrons by fullerene, C60, calculated within the static-exchange approximation. The calculations are carried out via the Schwinger multichannel (SMC) method, equivalent in this case to the standard Schwinger variational principle. Combining the high parallel efficiency of the SMC method with a quadrature specially adapted to the high symmetry of C60 facilitates the most demanding step of the calculation and so permits the use of a large basis set. We analyze the structure of the cross section with reference to a simple spherical-shell model, and we compare our results to prior measurements and calculations.", "date": "2006-01-01", "date_type": "published", "publication": "Physical Review A", "volume": "73", "number": "1", "publisher": "Physical Review A", "pagerange": "Art. No. 012711", "id_number": "CaltechAUTHORS:WINpra06a", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:WINpra06a", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.73.012711", "primary_object": { "basename": "WINpra06a.pdf", "url": "https://authors.library.caltech.edu/records/c810j-n8c63/files/WINpra06a.pdf" }, "resource_type": "article", "pub_year": "2006", "author_list": "Winstead, C. and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/k7vb8-2t324", "eprint_id": 2506, "eprint_status": "archive", "datestamp": "2023-08-22 04:15:56", "lastmod": "2023-10-13 23:34:15", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Bettega-M-H-F", "name": { "family": "Bettega", "given": "M. H. F." } } ] }, "title": "Elastic electron scattering by ethylene, C2H4", "ispublished": "pub", "full_text_status": "public", "keywords": "organic compounds; molecule-electron collisions; ab initio calculations; polarisation", "note": "\u00a92005 The American Physical Society \n\n(Received 15 July 2005; published 31 October 2005) \n\nWork by C.W. and V.M. was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, and by the U.S. National Science Foundation, Office of International Science and Engineering. Work by M.H.F.B. was supported by the Brazilian agency Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico CNPq under Project No. 490166/2003-2 and by the Paran\u00e1 state agency Funda\u00e7\u00e3o Arauc\u00e1ria. Use of the computational resources of the Caltech-JPL Supercomputing Project and the Caltech Center for Advanced Computing Research (CACR) is gratefully acknowledged.", "abstract": "We report first-principles calculations on the elastic scattering of low-energy electrons by ethylene, C2H4. We introduce a simple but effective method of representing polarization effects and show that it provides differential cross sections in close agreement with experiment.", "date": "2005-10-01", "date_type": "published", "publication": "Physical Review A", "volume": "72", "number": "4", "publisher": "Physical Review A", "pagerange": "Art. No. 042721", "id_number": "CaltechAUTHORS:WINpra05", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:WINpra05", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.72.042721", "primary_object": { "basename": "WINpra05.pdf", "url": "https://authors.library.caltech.edu/records/k7vb8-2t324/files/WINpra05.pdf" }, "resource_type": "article", "pub_year": "2005", "author_list": "Winstead, C.; McKoy, V.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/c1h54-cg053", "eprint_id": 56103, "eprint_status": "archive", "datestamp": "2023-08-19 16:25:34", "lastmod": "2023-10-20 23:39:39", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rolles-D", "name": { "family": "Rolles", "given": "Daniel" } }, { "id": "Braune-M", "name": { "family": "Braune", "given": "Markus" } }, { "id": "Cvejanovi\u0107-S", "name": { "family": "Cvejanovi\u0107", "given": "Slobodan" } }, { "id": "Ge\u03b2ner-O", "name": { "family": "Ge\u03b2ner", "given": "Oliver" } }, { "id": "Hentges-R", "name": { "family": "Hentges", "given": "Rainer" } }, { "id": "Korica-S", "name": { "family": "Korica", "given": "Sanja" } }, { "id": "Langer-B", "name": { "family": "Langer", "given": "Burkhard" } }, { "id": "Lischke-T", "name": { "family": "Lischke", "given": "Toralf" } }, { "id": "Pr\u00fcmper-G", "name": { "family": "Pr\u00fcmper", "given": "Georg" } }, { "id": "Reink\u00f6ster-A", "name": { "family": "Reink\u00f6ster", "given": "Avel" } }, { "id": "Viefhaus-J", "name": { "family": "Viefhaus", "given": "Jens" } }, { "id": "Zimmermann-B", "name": { "family": "Zimmermann", "given": "Bj\u00f6rn" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Becker-U", "name": { "family": "Becker", "given": "Uwe" } } ] }, "title": "Isotope-induced partial localization of core electrons in the homonuclear molecule N_2", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 2005 Nature Publishing Group. Received 7 April 2005; Accepted 11 July 2005.\n\nWe thank J. Bozek, R. Di\u00e9z Mui\u00f1o, F. J. Garc\u00eda de Abajo, C. S. Fadley and M. A. Van Hove for many discussions about core\u2013hole delocalization and coherent photoelectron emission in homonuclear molecules. The assistance of R. P\u00fcttner and F. Gelmukhanov in the interpretation of the effect of isotope substitution on the vibrational structure and the Franck\u2013Condon factors is also acknowledged. The work was partly supported by the Bundesministerium f\u00fcr Bildung und Forschung (BMBF) and the Alexander von Humboldt Foundation (B.Z.).", "abstract": "Because of inversion symmetry and particle exchange, all constituents of homonuclear diatomic molecules are in a quantum mechanically non-local coherent state; this includes the nuclei and deep-lying core electrons. Hence, the molecular photoemission can be regarded as a natural double-slit experiment: coherent electron emission originates from two identical sites, and should give rise to characteristic interference patterns. However, the quantum coherence is obscured if the two possible symmetry states of the electronic wavefunction ('gerade' and 'ungerade') are degenerate; the sum of the two exactly resembles the distinguishable, incoherent emission from two localized core sites. Here we observe the coherence of core electrons in N_2 through a direct measurement of the interference exhibited in their emission. We also explore the gradual transition to a symmetry-broken system of localized electrons by comparing different isotope-substituted species\u2014a phenomenon analogous to the acquisition of partial 'which-way' information in macroscopic double-slit experiments.", "date": "2005-09-29", "date_type": "published", "publication": "Nature", "volume": "437", "number": "7059", "publisher": "Nature Publishing Group", "pagerange": "711-715", "id_number": "CaltechAUTHORS:20150326-082547826", "issn": "0028-0836", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20150326-082547826", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Bundesministerium f\u00fcr Bildung und Forschung (BMBF)" }, { "agency": "Alexander von Humboldt Foundation" } ] }, "doi": "10.1038/nature04040", "resource_type": "article", "pub_year": "2005", "author_list": "Rolles, Daniel; Braune, Markus; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/yqbp6-1tb91", "eprint_id": 1213, "eprint_status": "archive", "datestamp": "2023-08-22 04:10:48", "lastmod": "2023-10-13 22:41:11", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Saito-N", "name": { "family": "Saito", "given": "N." } }, { "id": "Ueda-K", "name": { "family": "Ueda", "given": "K." } }, { "id": "De-Fanis-A", "name": { "family": "De Fanis", "given": "A." } }, { "id": "Kubozuka-K", "name": { "family": "Kubozuka", "given": "K." } }, { "id": "Machida-M", "name": { "family": "Machida", "given": "M." } }, { "id": "Koyano-I", "name": { "family": "Koyano", "given": "I." } }, { "id": "Dorner-R", "name": { "family": "Dorner", "given": "R." } }, { "id": "Czasch-A", "name": { "family": "Czasch", "given": "A." } }, { "id": "Schmidt-L", "name": { "family": "Schmidt", "given": "L." } }, { "id": "Cassimi-A", "name": { "family": "Cassimi", "given": "A." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "K." } }, { "id": "Zimmermann-B", "name": { "family": "Zimmermann", "given": "B." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Molecular frame photoelectron angular distribution for oxygen 1s photoemission from CO_2 molecules", "ispublished": "pub", "full_text_status": "public", "note": "\u00a92005 Institute of Physics and IOP Publishing Limited. \n\nReceived 22 April 2005, in final form 30 June 2005; Published 16 August 2005 \n\nThe measurements were carried out with approval of the SPring-8 Program Review Committee and supported in part by grants-in-aid for scientific research from the Japan Society for the Promotion of Science. The authors are grateful to the staff of SPring-8 for their help in the course of these studies.\n\nPublished - SAIjpb05.pdf
", "abstract": "We have measured photoelectron angular distributions in the molecular frame (MF-PADs) for O 1s photoemission from CO2, using photoelectron-O+\u2013CO+ coincidence momentum imaging. Results for the molecular axis at 0, 45 and 90\u00b0 to the electric vector of the light are reported. The major features of the MF-PADs are fairly well reproduced by calculations employing a relaxed-core Hartree\u2013Fock approach. Weak asymmetric features are seen through a plane perpendicular to the molecular axis and attributed to symmetry lowering by anti-symmetric stretching motion.", "date": "2005-09-14", "date_type": "published", "publication": "Journal of Physics B: Atomic, Molecular and Optical Physics", "volume": "38", "number": "17", "publisher": "IOP", "pagerange": "L277-L284", "id_number": "CaltechAUTHORS:SAIjpb05", "issn": "0953-4075", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:SAIjpb05", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Japan Society for the Promotion of Science (JSPS)" } ] }, "doi": "10.1088/0953-4075/38/17/L01", "primary_object": { "basename": "SAIjpb05.pdf", "url": "https://authors.library.caltech.edu/records/yqbp6-1tb91/files/SAIjpb05.pdf" }, "resource_type": "article", "pub_year": "2005", "author_list": "Saito, N.; Ueda, K.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/00yk7-w4r75", "eprint_id": 1245, "eprint_status": "archive", "datestamp": "2023-08-22 03:46:50", "lastmod": "2023-10-13 22:42:13", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Elastic electron scattering by C2F4", "ispublished": "pub", "full_text_status": "public", "keywords": "molecule-electron collisions; organic compounds", "note": "\u00a92005 American Institute of Physics \n\n(Received 15 December 2004; accepted 15 April 2005; published online 17 June 2005) \n\nThis work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences. The authors acknowledge Intel Corporation for an equipment grant that provided the computer cluster where many of these calculations were run and the JPL/Caltech Supercomputer Project for additional computing resources. They thank Professor Stephen Buckman and Professor Ann Orel for helpful discussions, Professor Buckman for communicating results in advance of publication, Dr. Cynthia Trevisan for providing data in electronic form, and Professor Buckman and Dr. Trevisan for their comments on the manuscript.", "abstract": "Recent measurements [R. Panajotovic, M. Jelisavcic, R. Kajita, T. Tanaka, M. Kitajima, H. Cho, H. Tanaka, and S. J. Buckman, J. Chem. Phys. 121, 4559 (2004)] and calculations [C. Trevisan, A. E. Orel, and T. N. Rescigno, Phys. Rev. A 70, 012704 (2004)] of the elastic electron cross section for C2F4 differ materially from our earlier calculations [C. Winstead and V. McKoy, J. Chem. Phys. 116, 1380 (2002)]. Some of the differences are readily attributed to approximations made in our computations, but an overall difference in cross section magnitude above ca. 10 eV was surprising. Here we report a reexamination of the electron-C2F4 elastic cross section. After eliminating or minimizing various possible sources of error, we continue to predict a substantially larger cross section at higher energies.", "date": "2005-06-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "122", "number": "23", "publisher": "Journal of Chemical Physics", "pagerange": "Art. no. 234304", "id_number": "CaltechAUTHORS:WINjcp05", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:WINjcp05", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1063/1.1927524", "primary_object": { "basename": "WINjcp05.pdf", "url": "https://authors.library.caltech.edu/records/00yk7-w4r75/files/WINjcp05.pdf" }, "resource_type": "article", "pub_year": "2005", "author_list": "Winstead, C. and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/zqasj-bz391", "eprint_id": 61595, "eprint_status": "archive", "datestamp": "2023-08-22 03:43:38", "lastmod": "2023-10-25 15:01:42", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Hemmers-O", "name": { "family": "Hemmers", "given": "O." } }, { "id": "Guillemin-R", "name": { "family": "Guillemin", "given": "R." } }, { "id": "Rolles-D", "name": { "family": "Rolles", "given": "D." } }, { "id": "Wolska-A", "name": { "family": "Wolska", "given": "A." } }, { "id": "Lindle-D-W", "name": { "family": "Lindle", "given": "D. W." } }, { "id": "Kanter-E-P", "name": { "family": "Kanter", "given": "E. P." } }, { "id": "Kr\u00e4ssig-B", "name": { "family": "Kr\u00e4ssig", "given": "B." } }, { "id": "Southworth-S-H", "name": { "family": "Southworth", "given": "S. H." } }, { "id": "Wehlitz-H", "name": { "family": "Wehlitz", "given": "R." } }, { "id": "Langhoff-P-W", "name": { "family": "Langhoff", "given": "P. W." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Zimmermann-B", "name": { "family": "Zimmermann", "given": "B." } } ] }, "title": "Nondipole effects in molecular nitrogen valence shell photoionization", "ispublished": "pub", "full_text_status": "restricted", "keywords": "Photoionization; Molecules; Nondipolar electron angular distributions; Valence shells", "note": "\u00a9 2005 Elsevier. \n\nAvailable online 8 March 2005. \n\nThe ANL group was supported by the Chemical Sciences, Geosciences, and Biosciences Division of the Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy, Contract No. W-31-109-Eng-38. The UNLV group acknowledges support by NSF Grant No. PHY-01-40375. B.Z. thanks the Alexander von Humboldt Foundation (Germany) for financial support. We are grateful for the help of the staff of the SRC and the ALS. The University of Wisconsin SRC is supported by NSF Grant No. DMR-0084402, and the ALS\n(LBNL) was supported by DOE Materials Science Division, BES, OER under Contract No. DE-AC03-76SF00098.", "abstract": "Nondipole photoelectron parameters \u03b6 have been obtained experimentally for the outer-valence 3\u03c3_g, 1\u03c0_u and 2\u03c3_u shells in molecular nitrogen from threshold to \u223c 200\u2009eV photon energy. Significant nondipole effects are observed even in the immediate threshold regions of these valence-shell distributions. The results of preliminary calculations for the 3\u03c3_gand 2\u03c3_u clarify the origins of the observed features in terms of contributing molecular symmetry channels. Theory and experiment are in excellent accord, suggesting that the large nondipole effects previously observed in atoms and the K-shells of molecules can also appear at low photon energies in the outer-valence shells of molecules.", "date": "2005-06", "date_type": "published", "publication": "Journal of Electron Spectroscopy and Related Phenomena", "volume": "144-147", "publisher": "Elsevier", "pagerange": "155-156", "id_number": "CaltechAUTHORS:20151027-154125506", "issn": "0368-2048", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151027-154125506", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Department of Energy (DOE)", "grant_number": "W-31-109-ENG-38" }, { "agency": "NSF", "grant_number": "PHY-01-40375" }, { "agency": "Alexander von Humboldt Foundation" }, { "agency": "NSF", "grant_number": "DMR-0084402" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-AC03-76SF00098" } ] }, "doi": "10.1016/j.elspec.2005.01.246", "resource_type": "article", "pub_year": "2005", "author_list": "Hemmers, O.; Guillemin, R.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/sn5a1-wya32", "eprint_id": 1244, "eprint_status": "archive", "datestamp": "2023-08-22 02:27:26", "lastmod": "2023-10-13 22:42:11", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Low-energy electron collisions with sulfur hexafluoride, SF6", "ispublished": "pub", "full_text_status": "public", "keywords": "molecule-electron collisions; sulphur compounds; polarisation; excited states; electron impact excitation", "note": "\u00a92004 American Institute of Physics. \n\n(Received 10 May 2004; accepted 14 June 2004) \n\nThis work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences. The authors thank W. Lowell Morgan for helpful discussions. We acknowledge Intel Corporation for an equipment grant used to construct the computer cluster where most of these calculations were run and the JPL/Caltech Supercomputer Project for additional computing resources.", "abstract": "We report calculated cross sections for elastic and electronically inelastic collisions of low-energy electrons with sulfur hexafluoride, SF6. Elastic cross sections are computed within the fixed-nuclei approximation, with polarization effects incorporated. Inelastic cross sections for nine low-lying states are computed in a few-channel approximation. We compare our cross sections to previous experimental and computational results where possible.", "date": "2004-09-22", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "121", "number": "12", "publisher": "Journal of Chemical Physics", "pagerange": "5828-5835", "id_number": "CaltechAUTHORS:WINjcp04", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:WINjcp04", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1063/1.1779214", "primary_object": { "basename": "WINjcp04.pdf", "url": "https://authors.library.caltech.edu/records/sn5a1-wya32/files/WINjcp04.pdf" }, "resource_type": "article", "pub_year": "2004", "author_list": "Winstead, C. and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/xgg6e-ngf82", "eprint_id": 2984, "eprint_status": "archive", "datestamp": "2023-08-22 01:27:14", "lastmod": "2023-10-13 23:50:49", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rathbone-G-J", "name": { "family": "Rathbone", "given": "G. J." } }, { "id": "Rao-R-M", "name": { "family": "Rao", "given": "R. M." } }, { "id": "Poliakoff-E-D", "name": { "family": "Poliakoff", "given": "E. D." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Vibrational branching ratios in photoionization of CO and N2", "ispublished": "pub", "full_text_status": "public", "keywords": "photoionisation; vibrational states; carbon compounds; nitrogen; resonant states", "note": "Copyright \u00a9 2004 American Institute of Physics. \n\nReceived 18 August 2003; accepted 17 October 2003. \n\nE.D.P. acknowledges support by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy, and the National Science Foundation (CHE-9616908). We thank the CAMD staff for their assistance. The work at Caltech was also supported in part by the National Science Foundation.\n\nPublished - RATjcp04.pdf
", "abstract": "We report results of experimental and theoretical studies of the vibrational branching ratios for CO 4sigma(-1) photoionization from 20 to 185 eV. Comparison with results for the 2sigma(u)(-1) channel of the isoelectronic N-2 molecule shows the branching ratios for these two systems to be qualitatively different due to the underlying scattering dynamics: CO has a shape resonance at low energy but lacks a Cooper minimum at higher energies whereas the situation is reversed for N-2.", "date": "2004-01-08", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "120", "number": "2", "publisher": "American Institute of Physics", "pagerange": "778-780", "id_number": "CaltechAUTHORS:RATjcp04", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:RATjcp04", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Department of Energy (DOE)" }, { "agency": "NSF", "grant_number": "CHE-9616908" } ] }, "doi": "10.1063/1.1631818", "primary_object": { "basename": "RATjcp04.pdf", "url": "https://authors.library.caltech.edu/records/xgg6e-ngf82/files/RATjcp04.pdf" }, "resource_type": "article", "pub_year": "2004", "author_list": "Rathbone, G. J.; Rao, R. M.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/2x756-8hx83", "eprint_id": 61596, "eprint_status": "archive", "datestamp": "2023-08-19 12:23:02", "lastmod": "2023-10-25 15:01:45", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Arasaki-Yasuki", "name": { "family": "Arasaki", "given": "Yasuki" } }, { "id": "Takatsuka-Kazuo", "name": { "family": "Takatsuka", "given": "Kazuo" } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Studies of electron transfer in NaI with pump\u2013probe femtosecond photoelectron spectroscopy", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2003 American Institute of Physics. \n\n(Received 5 June 2003; accepted 24 July 2003) \n\nThis work was supported by grants from the 21st Century COE Program for Frontiers in Fundamental Chemistry of the Ministry of Education, Culture, Sports, Science, and Technology (Japan), the Mitsubishi Foundation, and the National Science Foundation (U.S.).\n\nPublished - 1.1609397.pdf
", "abstract": "We discuss an extension of our formulation of energy- and angle-resolved photoelectron spectra for femtosecond pump\u2013probe ionization of wave packets to nonadiabatically coupled states and present results of its applications to wave packet motion on the ionic (Na^+I^\u2212) and covalent (NaI) states of sodium iodide. The results of these studies suggest that the energy and angular distributions of these photoelectron spectra provide a useful mapping of the bifurcation of the wave packets through the crossing region and a valuable window on the intramolecular electron transfer occurring between the covalent and ionic states (NaI\u2192Na^+I^\u2212).", "date": "2003-10-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "119", "number": "15", "publisher": "American Institute of Physics", "pagerange": "7913-7923", "id_number": "CaltechAUTHORS:20151027-154125810", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151027-154125810", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Ministry of Education, Culture, Sports, Science and Technology (MEXT)", "grant_number": "21st Century COE Program for Frontiers in Fundamental Chemistry" }, { "agency": "Mitsubishi Foundation" }, { "agency": "NSF" } ] }, "doi": "10.1063/1.1609397", "primary_object": { "basename": "1.1609397.pdf", "url": "https://authors.library.caltech.edu/records/2x756-8hx83/files/1.1609397.pdf" }, "resource_type": "article", "pub_year": "2003", "author_list": "Arasaki, Yasuki; Takatsuka, Kazuo; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/wzta5-4at05", "eprint_id": 8458, "eprint_status": "archive", "datestamp": "2023-08-22 00:43:00", "lastmod": "2023-10-16 21:29:31", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Bettega-M-H-F", "name": { "family": "Bettega", "given": "M. H. F." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Low-energy electron scattering by methylsilane", "ispublished": "pub", "full_text_status": "public", "keywords": "organic compounds; molecule-electron collisions; electron impact excitation; molecular electronic states; excited states; electron impact dissociation", "note": "\u00a92003 American Institute of Physics. \n\n(Received 28 January 2003; accepted 31 March 2003) \n\nThis work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, and by the U.S. National Science Foundation under the U.S.\u2013Brazil Cooperative Research program. M.H.F.B. acknowledges support from Brazilian agency Conselho Nacional de Desenvolvimento Cient\u00edfico Tecnol\u00f3gico (CNPq), from the Paran\u00e1 state agency Funda\u00e7\u00e3o Arauc\u00e1ria, and from FUNPAR. We are grateful to Intel Corporation for an equipment grant used to construct the computer cluster where most of these calculations were run. Calculations were also performed using facilities of CENAPAD-SP, of the Center for Advanced Computing Research (CACR) at the California Institute of Technology, and of the JPL/Caltech Supercomputer Project. The authors are grateful for assistance of CACR staff, especially Sharon Brunett and Heidi Lorenz-Wirzba.", "abstract": "We report calculated elastic and inelastic cross sections for low-energy electron collisions with methylsilane, CH3SiH3, obtained using the Schwinger multichannel method. The elastic cross sections, obtained within the static-exchange approximation, are compared with elastic results for C2H6 and Si2H6. Electron-impact excitation cross sections were computed for sixteen electronic states arising from excitation out of the two highest-lying valence orbitals. The dissociation of the lowest few states was examined through limited electronic-structure calculations, which indicated that the 2 1,3A1 states dissociate to CH3SiH + H2 while the 1 1,3E states dissociate to CH3 + SiH3.", "date": "2003-07-08", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "119", "number": "2", "publisher": "Journal of Chemical Physics", "pagerange": "859-865", "id_number": "CaltechAUTHORS:BETjcp03", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:BETjcp03", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1063/1.1576382", "primary_object": { "basename": "BETjcp03.pdf", "url": "https://authors.library.caltech.edu/records/wzta5-4at05/files/BETjcp03.pdf" }, "resource_type": "article", "pub_year": "2003", "author_list": "Bettega, M. H. F.; Winstead, C.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/cwm49-34005", "eprint_id": 61597, "eprint_status": "archive", "datestamp": "2023-08-19 11:38:35", "lastmod": "2023-10-25 15:01:47", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Arasaki-Yasuki", "name": { "family": "Arasaki", "given": "Yasuki" } }, { "id": "Takatsuka-Kazuo", "name": { "family": "Takatsuka", "given": "Kazuo" } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Pump-Probe Photoionization Study of the Passage and Bifurcation of a Quantum Wave Packet Across an Avoided Crossing", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2003 American Physical Society. \n\n(Received 26 November 2002; published 19 June 2003) \n\nThis work has been supported in part by a Grant-in-Aid for the 21st Century COE Program for Frontiers in Fundamental Chemistry from the Ministry of Education, Culture, Sports, Science and Technology (Japan), by the Mitsubishi Foundation, and by the National Science Foundation (U.S.A.).\n\nPublished - PhysRevLett.90.248303.pdf
", "abstract": "The application of femtosecond pump-probe photoelectron spectroscopy to directly observe vibrational wave packets passing through an avoided crossing is investigated using quantum wave packet dynamics calculations. Transfer of the vibrational wave packet between diabatic electronic surfaces, bifurcation of the wave packet, and wave packet construction via nonadiabatic mixing are shown to be observable as time-dependent splittings of peaks in the photoelectron spectra.", "date": "2003-06-20", "date_type": "published", "publication": "Physical Review Letters", "volume": "90", "number": "24", "publisher": "American Physical Society", "pagerange": "Art. No. 248303", "id_number": "CaltechAUTHORS:20151027-154126138", "issn": "0031-9007", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151027-154126138", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Ministry of Education, Culture, Sports, Science and Technology (MEXT)", "grant_number": "21st Century COE Program for Frontiers in Fundamental Chemistry" }, { "agency": "Mitsubishi Foundation" }, { "agency": "NSF" } ] }, "doi": "10.1103/PhysRevLett.90.248303", "primary_object": { "basename": "PhysRevLett.90.248303.pdf", "url": "https://authors.library.caltech.edu/records/cwm49-34005/files/PhysRevLett.90.248303.pdf" }, "resource_type": "article", "pub_year": "2003", "author_list": "Arasaki, Yasuki; Takatsuka, Kazuo; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/ydgp1-k7s95", "eprint_id": 61598, "eprint_status": "archive", "datestamp": "2023-08-19 11:15:39", "lastmod": "2023-10-25 15:01:50", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Zimmermann-B", "name": { "family": "Zimmermann", "given": "B." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "K." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Circular dichroism in K-shell ionization from fixed-in-space CO and N_ 2", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2003 American Physical Society. \n\n(Received 17 October 2002; published 22 April 2003) \n\nB.Z. would like to acknowledge the Alexander von Humboldt Foundation (Germany) for financial support.\n\nPublished - PhysRevA.67.042711.pdf
", "abstract": "We present results of calculations of the angular distributions of K-shell photoelectrons from fixed-in-space CO and N_2 molecules emitted by circularly polarized light. These calculated distributions account well for the strong circular dichroism recently reported in measurements of photoelectron distributions in these two systems. The calculations also serve to identify regions of photoelectron energy where pronounced circular dichroism can be expected in these spectra.", "date": "2003-04", "date_type": "published", "publication": "Physical Review A", "volume": "67", "number": "4", "publisher": "American Physical Society", "pagerange": "Art. No. 042711", "id_number": "CaltechAUTHORS:20151027-154126396", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151027-154126396", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Alexander von Humboldt Foundation" } ] }, "doi": "10.1103/PhysRevA.67.042711", "primary_object": { "basename": "PhysRevA.67.042711.pdf", "url": "https://authors.library.caltech.edu/records/ydgp1-k7s95/files/PhysRevA.67.042711.pdf" }, "resource_type": "article", "pub_year": "2003", "author_list": "Zimmermann, B.; Wang, K.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/ax76r-afn29", "eprint_id": 677, "eprint_status": "archive", "datestamp": "2023-08-22 00:09:17", "lastmod": "2023-10-13 21:55:22", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Saito-N", "name": { "family": "Saito", "given": "N." } }, { "id": "De-Fanis-A", "name": { "family": "De Fanis", "given": "A." } }, { "id": "Kubozuka-K", "name": { "family": "Kubozuka", "given": "K." } }, { "id": "Machida-M", "name": { "family": "Machida", "given": "M." } }, { "id": "Takahashi-M", "name": { "family": "Takahashi", "given": "M." } }, { "id": "Yoshida-H", "name": { "family": "Yoshida", "given": "H." } }, { "id": "Suzuki-I-H", "name": { "family": "Suzuki", "given": "I. H." } }, { "id": "Cassimi-A", "name": { "family": "Cassimi", "given": "A." } }, { "id": "Czasch-A", "name": { "family": "Czasch", "given": "A." } }, { "id": "Schmidt-L", "name": { "family": "Schmidt", "given": "L." } }, { "id": "Dorner-R", "name": { "family": "Dorner", "given": "R." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "K." } }, { "id": "Zimmermann-B", "name": { "family": "Zimmermann", "given": "B." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Koyano-I", "name": { "family": "Koyano", "given": "I." } }, { "id": "Ueda-K", "name": { "family": "Ueda", "given": "K." } } ] }, "title": "Carbon K-shell photoelectron angular distribution from fixed-in-space CO2 molecules", "ispublished": "pub", "full_text_status": "public", "keywords": "PHOTOCHEMISTRY BEAMLINE BL27SU, SHAPE RESONANCES, PHOTOIONIZATION, N-2, ASYMMETRY, SPRING-8", "note": "\u00a9 Institute of Physics and IOP Publishing Limited 2003. \n\nReceived 7 October 2002. Published 20 December 2002. Print publication: Issue 1 (14 January 2003). \n\nThe measurements were carried out with approval of the SPring-8 Programme Advisory Committee and supported in part by Grants-in-Aid for Scientific Research from the Japan Society for the Promotion of Science and by the Matsuo Foundation. The authors are grateful to the staff of SPring-8 for their help in the course of these studies. LS, RD and AC acknowledge support by DFG. AD acknowledges financial support from the Japan Society for the Promotion of Science (JSPS). BZ would like to thank the Alexander von Humboldt Foundation (Germany) for the Feodor Lynen Research award.\n\nPublished - SAIjpb03.pdf
", "abstract": "Measurements of photoelectron angular distributions for carbon K-shell ionization of fixed-in-space CO2 molecules with the molecular axis oriented along, perpendicular and at 45 degrees to the electric vector of the light are reported. The major features of these measured spectra are fairly well reproduced by calculations employing a relaxed-core Hartree-Fock approach. In contrast to the angular distribution for K-shell ionization of N-2, which exhibits a rich structure dominated by the f-wave (l = 3) at the shape resonance, the angular distribution for carbon K-shell photoionization of CO2 is quite unstructured over the entire observed range across the shape resonance.", "date": "2003-01-14", "date_type": "published", "publication": "Journal of Physics B: Atomic, Molecular and Optical Physics", "volume": "36", "number": "1", "publisher": "IOP", "pagerange": "L25-L30", "id_number": "CaltechAUTHORS:SAIjpb03", "issn": "0953-4075", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:SAIjpb03", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Japan Society for the Promotion of Science (JSPS)" }, { "agency": "Deutsche Forschungsgemeinschaft (DFG)" }, { "agency": "Alexander von Humboldt Foundation" } ] }, "doi": "10.1088/0953-4075/36/1/104", "primary_object": { "basename": "SAIjpb03.pdf", "url": "https://authors.library.caltech.edu/records/ax76r-afn29/files/SAIjpb03.pdf" }, "resource_type": "article", "pub_year": "2003", "author_list": "Saito, N.; De Fanis, A.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/dygxp-j1g12", "eprint_id": 27712, "eprint_status": "archive", "datestamp": "2023-08-21 23:49:24", "lastmod": "2024-01-13 05:46:38", "type": "book_section", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Developing Cross Section Sets for Fluorocarbon Etchants", "ispublished": "unpub", "full_text_status": "public", "keywords": "plasma applications; manufacturing processes; etching; carbon compounds; fluorine compounds; molecule-electron collisions; electron impact ionisation; electron impact dissociation; ab initio calculations", "note": "\u00a9 2002 American Institute of Physics. \n\nIssue Date: 21 October 2002. \n\nIt is a pleasure to acknowledge collaboration with W. L. Morgan, P. D. Haaland, and their co-workers throughout the work described herein, as well as with H. Tagashira, K. Yoshida, and S. Goto in the development of a C2F4 cross section set. Work at Caltech was supported by Sematech, Inc., by the Department of Energy through the Office of Basic Energy Sciences, and by an equipment grant from Intel Corp. Calculations made use of the facilities of the Caltech Center for Advanced Computing Research and of the Jet Propulsion Laboratory's Supercomputing Project.\n\nPublished - WINaipcp02.pdf
", "abstract": "Successful modeling of plasmas used in materials processing depends on knowledge of a variety of collision cross sections and reaction rates, both within the plasma and at the surface. Electron-molecule collision cross sections are especially important, affecting both electron transport and the generation of reactive fragments by dissociation and ionization. Because the supply of cross section data is small and measurements are difficult, computational approaches may make a valuable contribution, provided they can cope with the significant challenges posed. In particular, a computational method must deal with the full complexity of low-energy electron-molecule interactions, must treat polyatomic molecules, and must be capable of computing cross sections for electronic excitation. These requirements imply that the method will be numerically intensive and thus must exploit high-performance computers to be practical. We have developed an ab initio computational method, the Schwinger multichannel (SMC) method, that possesses the characteristics just described, and we have applied it to compute cross sections for a variety of molecules, with particular emphasis on fluorocarbon and hydrofluorocarbon etchants used in the semiconductor industry. A key aspect of this work has been an awareness that cross section sets, validated when possible against swarm data, are more useful than individual cross sections. To develop such sets, cross section calculations must be integrated within a focused collaborative effort. Here we describe electron cross section calculations carried out within the context of such a focused effort, with emphasis on fluorinated hydrocarbons including CHF3 (trifluoromethane), c-C_(4)F_(8) (octafluorocyclobutane), and C_(2)F_(4) (tetrafluoroethene).", "date": "2002-10-21", "date_type": "published", "publisher": "American Institute of Physics", "place_of_pub": "Melville, NY", "pagerange": "241-250", "id_number": "CaltechAUTHORS:20111109-140327494", "isbn": "0-7354-0091-1", "book_title": "Atomic and Molecular Data and Their Applications", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20111109-140327494", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Sematech, Inc." }, { "agency": "Department of Energy (DOE)" }, { "agency": "Intel Corp." } ] }, "contributors": { "items": [ { "id": "Schultz-D-R", "name": { "family": "Schultz", "given": "D. R." } }, { "id": "Krsti\u0107-P-S", "name": { "family": "Krsti\u0107", "given": "P. S." } }, { "id": "Ownby-F", "name": { "family": "Ownby", "given": "F." } } ] }, "doi": "10.1063/1.1516341", "primary_object": { "basename": "WINaipcp02.pdf", "url": "https://authors.library.caltech.edu/records/dygxp-j1g12/files/WINaipcp02.pdf" }, "resource_type": "book_section", "pub_year": "2002", "author_list": "Winstead, Carl and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/6t1dz-vxw74", "eprint_id": 61599, "eprint_status": "archive", "datestamp": "2023-08-19 09:53:11", "lastmod": "2023-10-25 15:01:53", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Morgan-W-L", "name": { "family": "Morgan", "given": "W. Lowell" } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Electron collision cross sections for tetraethoxysilane", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2002 American Institute of Physics. \n\n(Received 25 February 2002; accepted for publication 10 May 2002)\n\nThis work was supported by SEMATECH, Inc. Work at the California Institute of Technology was also supported by the Department of Energy, Office of Basic Energy Sciences, and by an equipment grant from Intel Corp. Cross section calculations made use of the facilities of the Caltech Center for Advanced Computational Research, which is supported in part by the National Science Foundation.\n\nPublished - 1.1491024.pdf
", "abstract": "We describe the development of a consistent set of low-energy electron-collision cross sections for tetraethoxysilane, also known as tetraethylorthosilicate. Ab initio calculations are used to obtain the elastic and momentum-transfer cross sections. These are combined with measured values of the ionization cross section and with model vibrational and electronic excitation cross sections to form a preliminary cross section set, which is then adjusted to achieve consistency with measured swarm parameters.", "date": "2002-08-01", "date_type": "published", "publication": "Journal of Applied Physics", "volume": "92", "number": "3", "publisher": "American Institute of Physics", "pagerange": "1663-1667", "id_number": "CaltechAUTHORS:20151027-154126740", "issn": "0021-8979", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151027-154126740", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Sematech, Inc." }, { "agency": "Department of Energy (DOE)" }, { "agency": "Intel" }, { "agency": "NSF" } ] }, "doi": "10.1063/1.1491024", "primary_object": { "basename": "1.1491024.pdf", "url": "https://authors.library.caltech.edu/records/6t1dz-vxw74/files/1.1491024.pdf" }, "resource_type": "article", "pub_year": "2002", "author_list": "Morgan, W. Lowell; Winstead, Carl; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/k2wgr-z7568", "eprint_id": 61685, "eprint_status": "archive", "datestamp": "2023-08-19 09:11:02", "lastmod": "2023-10-25 15:39:32", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Yoshida-K", "name": { "family": "Yoshida", "given": "K." } }, { "id": "Goto-S", "name": { "family": "Goto", "given": "S." } }, { "id": "Tagashira-H", "name": { "family": "Tagashira", "given": "H." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "B. V." } }, { "id": "Morgan-W-L", "name": { "family": "Morgan", "given": "W. L." } } ] }, "title": "Electron transport properties and collision cross sections in C_2F_4", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2002 American Institute of Physics. \n\n(Received 20 August 2001; accepted for publication 13 November 2001) \n\nThe authors would like to thank Dr. Peter Ventzek of Motorola, Inc., for his interest in and encouragement of this work. Work at Caltech was supported by the Office of Basic Energy Sciences of the U.S. Department of Energy, by Sematech, Inc., and an equipment grant from Intel Corp.\n\nPublished - 1.1433189.pdf
", "abstract": "We have measured the electron drift velocity, longitudinal diffusion coefficient, and ionization coefficient in tetrafluoroethene (C_2F_4). Using these data and the results of ab initio calculations of the elastic, momentum-transfer, and neutral-excitation cross sections, along with measurements of the partial ionization cross sections, we have performed a swarm analysis in order to construct a self-consistent set of electron impact cross sections for C_2F_4. The swarm analysis consists of solutions to Boltzmann's equation for electrons in C_2F_4 for values of E/N\u2a7d500Td and direct Monte Carlo simulation of electron transport in C_2F_4 for 500Td\u2a7dE/N\u2a7d2000Td. We present an analysis and discussion of the sensitivity of cross sections derived from swarm data to uncertainties in the electron transport measurements. We also discuss the failure of the two-term spherical harmonic solution to Boltzmann's equation for E/N>500Td, which necessitated the use of Monte Carlo simulations for high values of E/N.", "date": "2002-03-01", "date_type": "published", "publication": "Journal of Applied Physics", "volume": "91", "number": "5", "publisher": "American Institute of Physics", "pagerange": "2637-2647", "id_number": "CaltechAUTHORS:20151028-114742602", "issn": "0021-8979", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114742602", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Department of Energy (DOE)" }, { "agency": "Sematech, Inc." }, { "agency": "Intel" } ] }, "doi": "10.1063/1.1433189", "primary_object": { "basename": "1.1433189.pdf", "url": "https://authors.library.caltech.edu/records/k2wgr-z7568/files/1.1433189.pdf" }, "resource_type": "article", "pub_year": "2002", "author_list": "Yoshida, K.; Goto, S.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/5m8wh-s0k70", "eprint_id": 61602, "eprint_status": "archive", "datestamp": "2023-08-19 09:05:20", "lastmod": "2023-10-25 15:02:00", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rijs-A-M", "name": { "family": "Rijs", "given": "Anouk M." } }, { "id": "Backus-E-H-G", "name": { "family": "Backus", "given": "Ellen H. G." } }, { "id": "de-Lange-C-A", "name": { "family": "de Lange", "given": "Cornelis A." } }, { "id": "Janssen-M-H-M", "name": { "family": "Janssen", "given": "Maurice H. M." } }, { "id": "Westwood-N-P-C", "name": { "family": "Westwood", "given": "Nicholas P. C." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Rotationally resolved photoionization dynamics of hot CO fragmented from OCS", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2002 American Institute of Physics. \n\n(Received 2 April 2001; accepted 21 November 2001) \n\nA.M.R. acknowledges the Holland Research School of Molecular Chemistry for a Ph.D. fellowship. C.A.dL. acknowledges very useful discussions with Professor J. M. Dyke and members of his group during a stay in Southampton in the context of the EC Network on Reactive Intermediates. C.A.dL. and A.M.R. acknowledge helpful discussions at the Lisbon meeting of the EC Network on Reactive Intermediates (April 2001), and thank Ing. D. Bebelaar for technical support. This work was supported by a grant from the National Science Foundation.\n\nPublished - 1.1434993.pdf
", "abstract": "The photoionizationdynamics of rotationally hot CO, photodissociated from OCS, have been studied using laser photoelectron spectroscopy via the intermediate B^1\u03a3^+Rydberg state leading to the X^2\u03a3^+ of the ion. The photodissociation of OCS near 230 nm produces rotationally hot, but vibrationally cold CO (X^1\u03a3^+,N\u2033,v\u2033=0,1) fragments along with S (^1D) atoms. These high rotational levels show photoelectron spectra with a very strong \u0394N=0 transition and weaker \u0394N=\u00b11, \u00b12, and \u00b13 transitions. Agreement between measured and calculated spectra is good and suggests that there is significant angular momentum coupling in the photoelectron orbital. In the ionization step not only \u0394v=0, but also off-diagonal, non-Franck\u2013Condon (\u0394v\u22600) transitions are observed. The intensities of these transitions vary strongly within the region studied and can be explained by the excitation of superexcited Rydberg states with an A^2\u03a0 core.", "date": "2002-02-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "116", "number": "7", "publisher": "American Institute of Physics", "pagerange": "2776-2782", "id_number": "CaltechAUTHORS:20151027-154127730", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151027-154127730", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Holland Research School of Molecular Chemistry" }, { "agency": "NSF" } ] }, "doi": "10.1063/1.1434993", "primary_object": { "basename": "1.1434993.pdf", "url": "https://authors.library.caltech.edu/records/5m8wh-s0k70/files/1.1434993.pdf" }, "resource_type": "article", "pub_year": "2002", "author_list": "Rijs, Anouk M.; Backus, Ellen H. G.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/est6g-21323", "eprint_id": 61603, "eprint_status": "archive", "datestamp": "2023-08-19 09:00:02", "lastmod": "2023-10-25 15:02:03", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Varella-M-T-do-N", "name": { "family": "Varella", "given": "M\u00e1rcio T. do N." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Kitajima-Masashi", "name": { "family": "Kitajima", "given": "Masashi" } }, { "id": "Tanaka-Hiroshi", "name": { "family": "Tanaka", "given": "Hiroshi" } } ] }, "title": "Low-energy electron scattering by CH_3F, CH_2F_2, CHF_3, and CF_4", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2002 American Physical Society. \n\n(Received 22 January 2001; published 4 January 2002) \n\nM.T.N.V. acknowledges support from Brazilian agency Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo (FAPESP). C.W. and V.M. acknowledge support from the Department of Energy, Office of Energy Research. The authors acknowledge use of the facilities of the Center for Advanced Computing Research (CACR) at the California Institute of Technology, and the valuable assistance of the CACR staff, in particular, Heidi Lorenz-Wirzba. CACR is supported in part by the National Science Foundation through NPACI. M.T.N.V. would like to express his gratitude to Professor V. McKoy, Dr. C. Winstead, and Dr. K. Wang for their hospitality and friendship during his visit to the California Institute of Technology.\n\nPublished - PhysRevA.65.022702.pdf
", "abstract": "We present measured and calculated differential cross sections, as well as calculated integral cross sections, for elastic electron collisions with CH_3F, CH_2F_2, CHF_3, and CF_4. The calculated cross sections were obtained with the Schwinger multichannel method, and a Born-closure procedure was used to improve the differential cross sections for polar systems. Polarization effects were found to be relevant even for systems with moderately large permanent dipole moments, such as CH_3F and CHF_3. In general, there is good agreement between theory and experiment.", "date": "2002-02", "date_type": "published", "publication": "Physical Review A", "volume": "65", "number": "2", "publisher": "American Physical Society", "pagerange": "Art. No. 022702", "id_number": "CaltechAUTHORS:20151027-154128128", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151027-154128128", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo (FAPESP)" }, { "agency": "Department of Energy (DOE)" }, { "agency": "NSF" } ] }, "doi": "10.1103/PhysRevA.65.022702", "primary_object": { "basename": "PhysRevA.65.022702.pdf", "url": "https://authors.library.caltech.edu/records/est6g-21323/files/PhysRevA.65.022702.pdf" }, "resource_type": "article", "pub_year": "2002", "author_list": "Varella, M\u00e1rcio T. do N.; Winstead, Carl; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/04rcs-8ta68", "eprint_id": 61604, "eprint_status": "archive", "datestamp": "2023-08-19 08:58:16", "lastmod": "2023-10-25 15:02:06", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Low-energy electron collisions with tetrafluoroethene, C_2F_4", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2002 American Institute of Physics. \n\n(Received 16 April 2001; accepted 31 October 2001) \n\nThis research was supported by Sematech, Inc., by the Office of Basic Energy Sciences of the Department of Energy, and by an equipment grant from Intel Corporation.\n\nPublished - 1.1429649.pdf
", "abstract": "We report calculated cross sections for elastic and inelastic collisions of low-energy electrons with tetrafluoroethene, C_2F_4. The elastic cross section shows a number of resonance features, which we classify according to symmetry and analyze in relation to available experimental data. Electron-impact excitation cross sections are obtained for the 1^3B_(1u)(T) and 1^1B_(1u)(V) states arising from the \u03c0\u2192\u03c0* transition, as well as for eight other low-lying excited states arising from excitations out of the highest occupied molecular orbital. As expected, the T and V states make the largest individual contributions to electron-impact excitation at low energies; however, the other states are shown to contribute significantly to the total excitation cross section at impact energies from 10 to 25 eV.", "date": "2002-01-22", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "116", "number": "4", "publisher": "American Institute of Physics", "pagerange": "1380-1387", "id_number": "CaltechAUTHORS:20151027-154128398", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151027-154128398", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Sematech, Inc." }, { "agency": "Department of Energy (DOE)" }, { "agency": "Intel" } ] }, "doi": "10.1063/1.1429649", "primary_object": { "basename": "1.1429649.pdf", "url": "https://authors.library.caltech.edu/records/04rcs-8ta68/files/1.1429649.pdf" }, "resource_type": "article", "pub_year": "2002", "author_list": "Winstead, C. and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/0m6aq-bqf31", "eprint_id": 61605, "eprint_status": "archive", "datestamp": "2023-08-19 08:39:24", "lastmod": "2023-10-25 15:02:08", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Farquar-G-R", "name": { "family": "Farquar", "given": "George R." } }, { "id": "Miller-J-S", "name": { "family": "Miller", "given": "J. Scott" } }, { "id": "Poliakoff-E-D", "name": { "family": "Poliakoff", "given": "E. D." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Rotationally resolved photoionization: Influence of the 4\u03c3\u2192k\u03c3 shape resonance on CO^+ (B^2\u03a3^+) rotational distributions", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2001 American Institute of Physics. \n\n(Received 10 May 2001; accepted 12 September 2001) \n\nThe authors thank the CAMD staff for their assistance, and (E.D.P.) acknowledges support from NSF (Grant No. CHE-9616908). The work at Caltech was also supported in part by the National Science Foundation.\n\nPublished - 1.1415463.pdf
", "abstract": "We present experimental and theoretical results on rotational distributions of CO^+ (B^2\u03a3^+) photoions. Rotational distributions were determined for both the v^+=0 and v^+=1 vibrational levels following photoionization of cold (T_0\u22489K) neutral CO target molecules. Data were generated using dispersed ionic fluorescence over a wide range of photoelectron kinetic energies, 0\u2a7dE_k\u2a7d120eV, which allows one to interrogate the ionization dynamics. This wide spectral coverage permits illustrative comparisons with theory, and calculated spectra are presented to interpret the data. In particular, the comparison between theory and experiment serves to identify the strong continuum resonant enhancement at h\u03bd_(exc)\u224835eV in the l=3 partial wave of the 4\u03c3\u2192k\u03c3 ionization channel, as this feature has profound effects on the ion rotational distributions over a wide range of energy. Second, there are differences between the rotational substructure for the v^+=0 and v^+=1 vibrational levels. All of the experimentally observed features and trends are reproduced by theory, and the consequences of these comparisons are discussed.", "date": "2001-12-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "115", "number": "21", "publisher": "American Institute of Physics", "pagerange": "9764-9770", "id_number": "CaltechAUTHORS:20151027-154128740", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151027-154128740", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-9616908" } ] }, "doi": "10.1063/1.1415463", "primary_object": { "basename": "1.1415463.pdf", "url": "https://authors.library.caltech.edu/records/0m6aq-bqf31/files/1.1415463.pdf" }, "resource_type": "article", "pub_year": "2001", "author_list": "Farquar, George R.; Miller, J. Scott; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/dsswc-j3c53", "eprint_id": 61601, "eprint_status": "archive", "datestamp": "2023-08-21 22:37:50", "lastmod": "2023-10-25 15:01:56", "type": "book_section", "metadata_visibility": "show", "creators": { "items": [ { "id": "Arasaki-Yasuki", "name": { "family": "Arasaki", "given": "Yasuki" } }, { "id": "Takatsuka-Kazuo", "name": { "family": "Takatsuka", "given": "Kazuo" } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Energy- and Angle-Resolved Femtosecond Photoelectron Spectra from Rotating Molecules", "ispublished": "unpub", "full_text_status": "restricted", "keywords": "molecular rotation; vibrational wave packets; rigid rotor", "note": "\u00a9 2001 Wiley-VCH. \n\nThis work has been supported by a grant from the Ministry of Education, Science, and Culture (Japan) and the National Science Foundation (U.S.).", "abstract": "We have extended our formulation of energy- and angle-dependent pump-probe photoelectron spectroscopy for vibrational wavepackets to account for the effects of molecular rotation. We employ a classical model for rotation, which should be applicable to many cases of interest, and present some results of applications to photoelectron spectra for wavepackets on the double-minimum state of Na_2. The results provide useful insights into such time-resolved photoelectron spectra and suggest strategies for deconvolution of the vibrational and rotational content of the photoelectron signals.", "date": "2001-10-08", "date_type": "published", "publisher": "Wiley", "place_of_pub": "New York, NY", "pagerange": "281-293", "id_number": "CaltechAUTHORS:20151027-154127445", "isbn": "9783527302598", "book_title": "Femtochemistry: With the Noble Lecture of A. Zewail", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151027-154127445", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Ministry of Education, Culture, Sports, Science and Technology (MEXT)" }, { "agency": "NSF" } ] }, "contributors": { "items": [ { "id": "De-Schryver-F-C", "name": { "family": "De Schryver", "given": "Frans C." } }, { "id": "De-Feyter-S", "name": { "family": "De Feyter", "given": "Steven" } }, { "id": "Schweitzer-G", "name": { "family": "Schweitzer", "given": "Gerd" } } ] }, "doi": "10.1002/3527600183.ch16", "resource_type": "book_section", "pub_year": "2001", "author_list": "Arasaki, Yasuki; Takatsuka, Kazuo; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/tx7vz-kk912", "eprint_id": 27640, "eprint_status": "archive", "datestamp": "2023-08-19 08:23:46", "lastmod": "2023-10-24 17:18:15", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Bettega-M-H-F", "name": { "family": "Bettega", "given": "M. H. F." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Jo-A", "name": { "family": "Jo", "given": "A." } }, { "id": "Gauf-A", "name": { "family": "Gauf", "given": "A." } }, { "id": "Tanner-J", "name": { "family": "Tanner", "given": "J." } }, { "id": "Hargreaves-L-R", "name": { "family": "Hargreaves", "given": "L. R." }, "orcid": "0000-0001-5023-6300" }, { "id": "Khakoo-M-A", "name": { "family": "Khakoo", "given": "M. A." } } ] }, "title": "Collisions of low-energy electrons with isopropanol", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2011 American Physical Society. Received 16 August 2011; published 5 October 2011. This work was funded through a collaborative program by the US National Science Foundation under Grant Nos. PHY 0653452 and PHY 0653396 and by the Brazilian Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u03ccgico (CNPq) under Project No. 490415-2007\u20135. M.H.F.B. also acknowledges support from the Paran\u00e1 state agency Funda\u00e7\u00e3o Arauc\u00e1ria and from FINEP (under Project No. CT-Infra), as well as computational support from Professor Carlos M. de Carvalho at DFis\u2013UFPR and at LCPAD\u2013UFPR. Work by V.M. and C.W. was also supported by the Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, US Department of Energy. The authors acknowledge the use of the Jet Propulsion Laboratory's Supercomputing and Visualization Facility, where the present calculations were performed.\n\nPublished - Bettega2011p16168Phys_Rev_A.pdf
", "abstract": "We report measured and calculated cross sections for elastic scattering of low-energy electrons by isopropanol (propan-2-ol). The experimental data were obtained using the relative flow technique with helium as the standard gas and a thin aperture as the collimating target gas source, which permits use of this method without the restrictions imposed by the relative flow pressure conditions on helium and the unknown gas. The differential cross sections were measured at energies of 1.5, 2, 3, 5, 6, 8, 10, 15, 20, and 30 eV and for scattering angles from 10\u2218 to 130\u2218. The cross sections were computed over the same energy range employing the Schwinger multichannel method in the static-exchange plus polarization approximation. Agreement between theory and experiment is very good. The present data are compared with previously calculated and measured results for n-propanol, the other isomer of C_3H_7OH. Although the integral and momentum transfer cross sections for the isomers are very similar, the differential cross sections show a strong isomeric effect: In contrast to the f-wave behavior seen in scattering by n-propanol, d-wave behavior is observed in the cross sections of isopropanol. These results corroborate our previous observations in electron collisions with isomers of C_4H_9OH.", "date": "2001-10-05", "date_type": "published", "publication": "Physical Review A", "volume": "84", "number": "4", "publisher": "American Physical Society", "pagerange": "Art. No. 042702", "id_number": "CaltechAUTHORS:20111107-083727468", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20111107-083727468", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "PHY 0653452" }, { "agency": "NSF", "grant_number": "PHY 0653396" }, { "agency": "Brazilian Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u03ccgico (CNPq)", "grant_number": "490415-2007-5" }, { "agency": "Paran\u00e1 State Agency Funda\u00e7\u00e3o Arauc\u00e1ria" }, { "agency": "Financiadora de Estudos e Projetos (FINEP)" }, { "agency": "Chemical Sciences, Geosciences and Biosciences Division" }, { "agency": "Department of Energy (DOE) Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division" } ] }, "doi": "10.1103/PhysRevA.84.042702", "primary_object": { "basename": "Bettega2011p16168Phys_Rev_A.pdf", "url": "https://authors.library.caltech.edu/records/tx7vz-kk912/files/Bettega2011p16168Phys_Rev_A.pdf" }, "resource_type": "article", "pub_year": "2001", "author_list": "Bettega, M. H. F.; Winstead, C.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/19wsm-r3f85", "eprint_id": 61607, "eprint_status": "archive", "datestamp": "2023-08-19 08:08:32", "lastmod": "2023-10-25 15:02:13", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Morgan-W-L", "name": { "family": "Morgan", "given": "W. Lowell" } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Electron cross section set for CHF_3", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2001 American Institute of Physics. \n\n(Received 2 February 2001; accepted for publication 7 May 2001) \n\nThis research was supported by Sematech, Inc. Work at Caltech was also supported by the Office of Basic Energy Sciences of the Department of Energy and by an equipment grant from Intel Corp. Calculations reported here made use of the facilities of the Caltech Center for Advanced Computing Research and of the Jet Propulsion Laboratory's Supercomputing Project. The authors would like to thank Dr. Sadasivan Shankar of Intel Corp. for useful discussions and for his interest throughout the course of this work.\n\nPublished - 1.1382833.pdf
", "abstract": "We describe the development of a consistent set of low-energy electron collision cross sections for trifluoromethane, CHF_3. First-principles calculations are used to obtain key elastic and inelastic cross sections. These are combined with literature values of the ionization cross section and with vibrational excitation cross sections obtained from the Born approximation to form a preliminary set, which is then adjusted to achieve consistency with measured swarm parameters.", "date": "2001-08-15", "date_type": "published", "publication": "Journal of Applied Physics", "volume": "90", "number": "4", "publisher": "American Institute of Physics", "pagerange": "2009-2016", "id_number": "CaltechAUTHORS:20151027-154129341", "issn": "0021-8979", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151027-154129341", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Sematech, Inc." }, { "agency": "Department of Energy (DOE)" }, { "agency": "Intel" } ] }, "doi": "10.1063/1.1382833", "primary_object": { "basename": "1.1382833.pdf", "url": "https://authors.library.caltech.edu/records/19wsm-r3f85/files/1.1382833.pdf" }, "resource_type": "article", "pub_year": "2001", "author_list": "Morgan, W. Lowell; Winstead, Carl; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/mg5zh-z8d40", "eprint_id": 61608, "eprint_status": "archive", "datestamp": "2023-08-19 07:52:10", "lastmod": "2023-10-25 15:02:16", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rijs-A-M", "name": { "family": "Rijs", "given": "Anouk M." } }, { "id": "Backus-E-H-G", "name": { "family": "Backus", "given": "Ellen H. G." } }, { "id": "de-Lange-C-A", "name": { "family": "de Lange", "given": "Cornelis A." } }, { "id": "Janssen-M-H-M", "name": { "family": "Janssen", "given": "Maurice H. M." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Rotationally resolved photoelectron spectroscopy of hot N_2 formed in the photofragmentation of N_2O", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2001 American Institute of Physics. \n\n(Received 13 February 2001; accepted 14 March 2001) \n\nA.M.R. acknowledges the Holland Research School of Molecular Chemistry for a Ph.D. fellowship. The authors thank Ing. D. Bebelaar for technical support. Work at the California Institute of Technology was supported by a grant from the National Science Foundation (U.S.).\n\nPublished - 1.1370078.pdf
", "abstract": "The photoionizationdynamics of rotationally hot molecular nitrogen are studied employing resonance enhanced multiphoton ionization in combination with photoelectron spectroscopy.Photodissociation of N_2O at \u223c203 nm results in highly rotationally excited N2 fragments in X ^1\u2211^+_g (N\u2033,v\u2033=0,1) states and O atoms in the excited ^1D_2 state. Photoelectron detection of the rotationally hot N_2 states is performed by a two-photon excitation to the lowest a\u2033 ^1\u2211^+_g Rydberg state followed by one-photon ionization. The large number of observed rotational levels, from N\u2032=49 up to N\u2032=94, results in improved rotational parameters for a\u2033 ^1\u2211^+_g (v\u2032=0). In addition, experimental and theoretical rotationally resolved photoelectron spectra of the a\u2033 ^1\u2211^+_g (v\u2032=0,1;N\u2032) state are presented. In these spectra only \u0394N = N^+ \u2212 N\u2032 = even transitions are observed, with a dominant \u0394N=0 peak and rather weak \u0394N = \u00b12 peaks. The one-photon ionization is dominated by ejection of electrons in p and f partial waves. The agreement between experimental and calculated spectra is excellent.", "date": "2001-06-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "114", "number": "21", "publisher": "American Institute of Physics", "pagerange": "9413-9420", "id_number": "CaltechAUTHORS:20151027-154129602", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151027-154129602", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Holland Research School of Molecular Chemistry" }, { "agency": "NSF" } ] }, "doi": "10.1063/1.1370078", "primary_object": { "basename": "1.1370078.pdf", "url": "https://authors.library.caltech.edu/records/mg5zh-z8d40/files/1.1370078.pdf" }, "resource_type": "article", "pub_year": "2001", "author_list": "Rijs, Anouk M.; Backus, Ellen H. G.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/g1bbj-33a78", "eprint_id": 62022, "eprint_status": "archive", "datestamp": "2023-08-19 07:43:41", "lastmod": "2023-10-25 16:43:41", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Arasaki-Yasuki", "name": { "family": "Arasaki", "given": "Yasuki" } }, { "id": "Takatsuka-Kazuo", "name": { "family": "Takatsuka", "given": "Kazuo" } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Energy- and angle-resolved pump\u2013probe femtosecond photoelectron spectroscopy: Molecular rotation", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2001 American Institute of Physics. \n\n(Received 6 December 2000; accepted 13 February 2001)\n\nThis work has been supported by a grants from the Ministry of Education, Science, and Culture (Japan) and the National Science Foundation (U.S.).\n\nPublished - 1.1361067.pdf
", "abstract": "We have incorporated a classical treatment of molecular rotation into our formulation of energy- and angle-resolved pump\u2013probe photoelectron spectroscopy. This classical treatment provides a useful approach to extracting the photoelectron signal primarily associated with vibrational dynamics in cases where rotational motion is slow and the coupling between rotational and vibrational motion is weak. We illustrate its applicability with pump\u2013probe photoelectron spectra for wave packets on the ^1\u03a3^+_u double-minimum state of Na_2.", "date": "2001-05-08", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "114", "number": "18", "publisher": "American Institute of Physics", "pagerange": "7941-7950", "id_number": "CaltechAUTHORS:20151110-101709607", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151110-101709607", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Ministry of Education, Culture, Sports, Science and Technology (MEXT)" }, { "agency": "NSF" } ] }, "doi": "10.1063/1.1361067", "primary_object": { "basename": "1.1361067.pdf", "url": "https://authors.library.caltech.edu/records/g1bbj-33a78/files/1.1361067.pdf" }, "resource_type": "article", "pub_year": "2001", "author_list": "Arasaki, Yasuki; Takatsuka, Kazuo; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/bsy0y-pfm57", "eprint_id": 62023, "eprint_status": "archive", "datestamp": "2023-08-19 07:41:28", "lastmod": "2023-10-25 16:43:43", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Electron collisions with octafluorocyclobutane, c-C_4F_8", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2001 American Institute of Physics. \n\n(Received 26 January 2001; accepted 14 February 2001) \n\nThis research was supported by Sematech, Inc., by the Office of Basic Energy Sciences of the Department of Energy, and by an equipment grant from Intel Corporation. Calculations reported here made use of the facilities of the Caltech Center for Advanced Computing Research and of the Jet Propulsion Laboratory's Supercomputing Project. We thank Professor H. Tanaka of Sophia University for permission to refer to unpublished results.\n\nPublished - 1.1361253.pdf
", "abstract": "We present calculated cross sections for elastic and inelastic collisions of low-energy electrons with octafluorocyclobutane, c-C_4F_8. The integral elastic cross section displays a rich resonance structure, which we analyze in terms of temporary trapping in virtual valence orbitals. The differential elastic cross sections compare well with recent measurements at energies where the approximations used in the calculations are expected to be valid. Integral and differential cross sections for electron-impact excitation of the lowest singlet and triplet excited states were obtained. We relate the small magnitude of the inelastic integral cross sections and the unusual form of the inelastic differential cross sections to the symmetries of the electronic states involved in the transition.", "date": "2001-05-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "114", "number": "17", "publisher": "American Institute of Physics", "pagerange": "7407-7412", "id_number": "CaltechAUTHORS:20151110-102246275", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151110-102246275", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Sematech, Inc." }, { "agency": "Department of Energy (DOE)" }, { "agency": "Intel" } ] }, "doi": "10.1063/1.1361253", "primary_object": { "basename": "1.1361253.pdf", "url": "https://authors.library.caltech.edu/records/bsy0y-pfm57/files/1.1361253.pdf" }, "resource_type": "article", "pub_year": "2001", "author_list": "Winstead, Carl and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/ahb6d-j2953", "eprint_id": 8457, "eprint_status": "archive", "datestamp": "2023-08-21 22:09:21", "lastmod": "2023-10-16 21:29:29", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Bettega-M-H-F", "name": { "family": "Bettega", "given": "M. H. F." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Low-energy electron scattering by C_2HF_5", "ispublished": "pub", "full_text_status": "public", "keywords": "organic compounds; molecule-electron collisions; electron impact excitation; electron impact dissociation; variational techniques; excited states", "note": "\u00a92001 American Institute of Physics. \n\n(Received 23 October 2000; accepted 9 January 2001) \n\nM.H.F.B. acknowledges support from the Brazilian agency Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq). C.W. and V.M. acknowledge support from the Department of Energy, Office of Energy Research. The authors acknowledge use of the facilities of the Center for Advanced Computing Research (CACR) at the California Institute of Technology and the valuable assistance of CACR staff, in particular Heidi Lorenz-Wirzba, Sharon Brunett, and Cris Windoffer.\n\nPublished - BETjcp01.pdf
", "abstract": "We report elastic and electronically inelastic cross sections for low-energy electron scattering by pentafluoroethane, C_2HF_5. Our calculations were performed using the Schwinger multichannel method. For elastic scattering, we calculated integral, differential, and momentum transfer cross sections for energies from 5 to 50 eV. In the inelastic case, we obtained integral and differential cross sections for electron-impact excitation of the 1 1,3A[prime] and 2 1,3A[prime] excited states at the three-channel level of approximation. At higher energies, the elastic differential cross sections are quite similar to existing theoretical results for C_2F_6. Limited electronic-structure calculations were carried out to explore the dissociation behavior of the excited states.", "date": "2001-04-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "114", "number": "15", "publisher": "American Institute of Physics", "pagerange": "6672-6678", "id_number": "CaltechAUTHORS:BETjcp01", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:BETjcp01", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq)" }, { "agency": "Department of Energy (DOE)" } ] }, "primary_object": { "basename": "BETjcp01.pdf", "url": "https://authors.library.caltech.edu/records/ahb6d-j2953/files/BETjcp01.pdf" }, "resource_type": "article", "pub_year": "2001", "author_list": "Bettega, M. H. F.; Winstead, C.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/d5yzf-51a13", "eprint_id": 61606, "eprint_status": "archive", "datestamp": "2023-08-19 06:28:49", "lastmod": "2023-10-25 15:02:10", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Truhlar-D-G", "name": { "family": "Truhlar", "given": "Donald G." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Computational chemistry", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2000 IEEE.\n\nPublished - 00881703.pdf
", "abstract": "Computational chemistry has come of age. With significant strides in computer hardware and software over the last few decades, computational chemistry has achieved full partnership with theory and experiment as a tool for understanding and predicting the behavior of a broad range of chemical, physical, and biological phenomena. The Nobel Prize award to John Pople and Walter Kohn in 1998 highlighted the importance of these advances in computational chemistry. With massively parallel computers capable of peak performance of several teraflops already on the scene and with the development of parallel software for efficient exploitation of these high-end computers, we can anticipate that computational chemistry will continue to change the scientific landscape throughout the coming century. The impact of these advances will be broad and encompassing, because chemistry is so central to the myriad of advances we anticipate in areas such as materials design, biological sciences, and chemical manufacturing.", "date": "2000-11", "date_type": "published", "publication": "Computing in Science & Engineering", "volume": "2", "number": "6", "publisher": "IEEE", "pagerange": "19-21", "id_number": "CaltechAUTHORS:20151027-154129074", "issn": "1521-9615", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151027-154129074", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1109/MCISE.2000.881703", "primary_object": { "basename": "00881703.pdf", "url": "https://authors.library.caltech.edu/records/d5yzf-51a13/files/00881703.pdf" }, "resource_type": "article", "pub_year": "2000", "author_list": "Truhlar, Donald G. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/gzk61-nn444", "eprint_id": 61609, "eprint_status": "archive", "datestamp": "2023-08-21 21:19:58", "lastmod": "2023-10-25 15:02:19", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Arasaki-Yasuki", "name": { "family": "Arasaki", "given": "Yasuki" } }, { "id": "Takatsuka-Kazuo", "name": { "family": "Takatsuka", "given": "Kazuo" } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Probing wavepacket dynamics with femtosecond energy- and angle-resolved photoelectron spectroscopy", "ispublished": "pub", "full_text_status": "restricted", "keywords": "Femtosecond wavepacket; Photoelectron spectra; Photoelectron matrix element", "note": "\u00a9 2000 Elsevier. \n\nThe authors thank the Ministry of Education, Science, and Culture of Japan for sponsorship of their collaboration. This work was supported by a grant from the National Science Foundation.", "abstract": "Femtosecond energy- and angle-resolved pump-probe photoelectron spectra of wavepackets in a double-minimum state of Na_2 are studied. These studies illustrate that a robust description of the photoionization dynamics significantly enhances the utility of time-resolved photoelectron spectroscopy as a probe of wavepackets and of the evolution of electronic structure, particularly in regions of avoided crossings, and that the dependence of these angular distributions on the relative polarizations of the pump and probe lasers can be exploited to monitor molecular alignment.", "date": "2000-07", "date_type": "published", "publication": "Journal of Electron Spectroscopy and Related Phenomena", "volume": "108", "number": "1-3", "publisher": "Elsevier", "pagerange": "89-98", "id_number": "CaltechAUTHORS:20151027-154129956", "issn": "0368-2048", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151027-154129956", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Ministry of Education, Culture, Sports, Science and Technology (MEXT)" }, { "agency": "NSF" } ] }, "doi": "10.1016/S0368-2048(00)00148-1", "resource_type": "article", "pub_year": "2000", "author_list": "Arasaki, Yasuki; Takatsuka, Kazuo; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/5fmp5-62421", "eprint_id": 10360, "eprint_status": "archive", "datestamp": "2023-08-21 21:17:45", "lastmod": "2023-10-16 22:49:26", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Takatsuka-Kazuo", "name": { "family": "Takatsuka", "given": "Kazuo" } }, { "id": "Arasaki-Yasuki", "name": { "family": "Arasaki", "given": "Yasuki" } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Introductory Lecture. Probing wavepacket dynamics with femtosecond energy- and angle-resolved photoelectron spectroscopy", "ispublished": "pub", "full_text_status": "public", "note": "The journal is \u00a9 The Royal Society of Chemistry 2000. \n\nReceived 6th April 2000. Published on the Web 15th June 2000. \n\nThis work was supported by a grant from the Ministry of Education, Science and Culture (Japan) and the National Science Foundation (USA).\n\nPublished - TAKfd00.pdf
", "abstract": "Several recent studies have demonstrated how well-suited femtosecond time-resolved photoelectron spectra are for mapping wavepacket dynamics in molecular systems. Theoretical studies of femtosecond photoelectron spectra which incorporate a robust description of the underlying photoionization dynamics should enhance the utility of such spectra as a probe of wavepackets and of the evolution of electronic structure. This should be particularly true in regions of avoided crossings where the photoionization amplitudes and electronic structure may evolve rapidly with geometry. In this paper we present the results of studies of energy- and angle-resolved femtosecond photoelectron spectra for wavepackets in the diatomic systems, Na2 and NaI. Both cases involve motion through regions of avoided crossings. In Na2, however, wavepacket motion occurs on a single adiabatic potential with an inner and outer well and a barrier between them, while in NaI wavepackets move on the nonadiabatically coupled covalent (NaI) and ionic (Na+I\u2013) potentials. Results of these studies will be used to illustrate the insight into wavepacket dynamics that time-resolved photoelectron spectra provide. For example, in the case of NaI these angle-resolved photoelectron spectra seem to offer some promise for probing real-time dynamics of intramolecular electron transfer occurring in the crossing region of the ionic and covalent states.", "date": "2000-06-15", "date_type": "published", "publication": "Faraday Discussions", "volume": "115", "publisher": "Royal Society of Chemistry", "pagerange": "1-15", "id_number": "CaltechAUTHORS:TAKfd00", "issn": "1359-6640", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:TAKfd00", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Ministry of Education, Culture, Sports, Science and Technology (MEXT)" }, { "agency": "NSF" } ] }, "doi": "10.1039/b002739l", "primary_object": { "basename": "TAKfd00.pdf", "url": "https://authors.library.caltech.edu/records/5fmp5-62421/files/TAKfd00.pdf" }, "resource_type": "article", "pub_year": "2000", "author_list": "Takatsuka, Kazuo; Arasaki, Yasuki; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/2fspw-8sf84", "eprint_id": 61610, "eprint_status": "archive", "datestamp": "2023-08-19 05:54:38", "lastmod": "2023-10-25 15:02:24", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Parallel computational studies of electron\u2013molecule collisions", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 2000 Elsevier. \n\nThis paper is published as part of a thematic issue on Parallel Computing in Chemical Physics. \n\nThe authors gratefully acknowledge an equipment grant from Intel Corp. and funding of this research by Sematech, Inc., and the U.S. Department of Energy, Office of Energy Research.", "abstract": "Molecular electronic structure calculations involving unbound or scattering states occupy a small but important territory adjacent to the broader field of computational chemistry. Besides providing fundamental scientific insights, such calculations can provide essential data for technological applications, provided that reliable calculations can be carried out for the relatively large molecules of interest. In this article, we describe one approach to the electron\u2013molecule collision problem and discuss how that approach has been adapted to parallel computers \u2013 from monolithic supercomputers to workstation clusters \u2013 in order to achieve the levels of performance necessary to address collisions with larger polyatomic targets.", "date": "2000-06-09", "date_type": "published", "publication": "Computer Physics Communications", "volume": "128", "number": "1-2", "publisher": "Elsevier", "pagerange": "386-398", "id_number": "CaltechAUTHORS:20151027-154130215", "issn": "0010-4655", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151027-154130215", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Intel" }, { "agency": "Sematech, Inc." }, { "agency": "Department of Energy (DOE)" } ] }, "doi": "10.1016/S0010-4655(00)00066-7", "resource_type": "article", "pub_year": "2000", "author_list": "Winstead, Carl and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/thsps-ynh46", "eprint_id": 8456, "eprint_status": "archive", "datestamp": "2023-08-21 21:12:24", "lastmod": "2023-10-16 21:29:27", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Bettega-M-H-F", "name": { "family": "Bettega", "given": "M. H. F." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Elastic scattering of low-energy electrons by benzene", "ispublished": "pub", "full_text_status": "public", "keywords": "ELASTIC SCATTERING; BENZENE; ELECTRON-MOLECULE COLLISIONS; organic compounds; molecule-electron collisions; ab initio calculations", "note": "\u00a92000 American Institute of Physics. \n\n(Received 2 December 1999; accepted 29 February 2000) \n\nM.H.F.B. acknowledges support from the Brazilian agency Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq). C.W. and V.M. acknowledge support from the Department of Energy, Office of Energy Research. The authors acknowledge use of the facilities of the Center for Advanced Computing Research (CACR) at the California Institute of Technology and the valuable assistance of CACR staff, in particular Heidi Lorenz-Wirzba, Sharon Brunett, and Cris Windoffer. The authors also thank Professor S. Buckman and Dr. R. J. Gulley for provision of their results. M.H.F.B. wishes to express his gratitude to Professor V. McKoy, Dr. C. Winstead, Dr. K. Wang, and Dr. C.-H. Lee for their friendship during his visit at the California Institute of Technology.", "abstract": "We present elastic cross sections obtained from ab initio calculations for low-energy electron scattering by benzene, C6H6. The calculations employed the Schwinger multichannel method as implemented for parallel computers within both the static-exchange and static-exchange-polarization approximations. We compare our results with other theoretical calculations and with available experimental data. In general, agreement is good.", "date": "2000-05-22", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "112", "number": "20", "publisher": "Journal of Chemical Physics", "pagerange": "8806-8812", "id_number": "CaltechAUTHORS:BETjcp00", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:BETjcp00", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1063/1.481529", "primary_object": { "basename": "BETjcp00.pdf", "url": "https://authors.library.caltech.edu/records/thsps-ynh46/files/BETjcp00.pdf" }, "resource_type": "article", "pub_year": "2000", "author_list": "Bettega, M. H. F.; Winstead, C.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/xcdam-j2s87", "eprint_id": 61611, "eprint_status": "archive", "datestamp": "2023-08-19 05:48:02", "lastmod": "2023-10-25 15:02:29", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Arasaki-Yasuki", "name": { "family": "Arasaki", "given": "Yasuki" } }, { "id": "Takatsuka-Kazuo", "name": { "family": "Takatsuka", "given": "Kazuo" } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Femtosecond energy- and angle-resolved photoelectron spectroscopy", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 2000 American Institute of Physics. \n\n(Received 10 January 2000; accepted 28 February 2000) \n\nThis work has been supported by a grant from the Ministry of Education, Science, and Culture (Japan), and the National Science Foundation (U.S.).\n\nPublished - 1.481534.pdf
", "abstract": "We present a formulation of energy- and angle-resolved photoelectron spectra for femtosecond pump\u2013probe ionization of wave packets and results of its application to the ^1\u03a3^+_u double-minimum state of aligned Na_2. The formulation is well-suited for inclusion of the underlying dynamics of molecular photoionization and its dependence on molecular geometry. Results are presented for three typical pump laser energies selected so as to investigate qualitatively different patterns of the spatio-temporal propagation of wave packets on the double-minimum potential curve and of their associated photoelectron spectra. Photoelectron angular distributions are also reported for different orientations of linearly polarized pump and probe pulses. The resulting photoelectron spectra illustrate the importance of a proper description of the underlying photoionization amplitudes and their dependence on geometry for unraveling wave packet dynamics from pump\u2013probe photoelectron signals in nonadiabatic regions where the electronic structure evolves rapidly with geometry. The dependence of these photoelectron angular distributions on relative orientation of the molecule and polarization of the probe pulse are also seen to be potentially useful for real-time monitoring of molecular rotation.", "date": "2000-05-22", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "112", "number": "20", "publisher": "American Institute of Physics", "pagerange": "8871-8884", "id_number": "CaltechAUTHORS:20151027-154130546", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151027-154130546", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Ministry of Education, Culture, Sports, Science and Technology (MEXT)" }, { "agency": "NSF" } ] }, "doi": "10.1063/1.481534", "primary_object": { "basename": "1.481534.pdf", "url": "https://authors.library.caltech.edu/records/xcdam-j2s87/files/1.481534.pdf" }, "resource_type": "article", "pub_year": "2000", "author_list": "Arasaki, Yasuki; Takatsuka, Kazuo; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/69381-pqh09", "eprint_id": 61612, "eprint_status": "archive", "datestamp": "2023-08-19 05:07:47", "lastmod": "2024-01-13 16:26:40", "type": "book_section", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Electron\u2013Molecule Collisions in Low-Temperature Plasmas: The Role of Theory", "ispublished": "unpub", "full_text_status": "restricted", "note": "\u00a9 2000 Academic Press. \n\nFunding by Sematech, Inc., and by the U.S. Department of Energy, Office of Basic Energy Sciences, is gratefully acknowledged.", "abstract": "This chapter discusses the contribution that theoretical methods can make to a knowledge of electron-molecule collision behavior, and thereby to an understanding of low-temperature plasmas. Its aim is to survey both the relevant problems and the methods that have been developed to treat those problems. Without delving deeply into the workings of any specific method, we will try to convey both the capabilities and the limitations of present theoretical approaches, and to point out directions for future progress. \n\nIf one hopes to develop detailed, predictive models of plasmas, microscopic information such as electron-molecule collision probabilities clearly is needed. But why obtain that information from theory? The short answer is that experimental data are often absent and-given the difficulty of the measurements and the paucity of research groups conducting them-in many cases are likely to remain so indefinitely. A longer answer would add that, as both theoretical methods and computer hardware improve, theory is, at least in some areas, becoming competitive with experiment in terms of accuracy and time to solution. \n\nTo set the stage for the subsequent discussion, let us briefly recall some features of the electron-molecule collision problem as it arises in low-temperature, nonequilibrium plasmas. Most salient is that the electron kinetic energies are low, with the energy distribution often peaking at a few e V Thus electrons in the higher-energy tail of the distribution may be responsible for important inelastic processes, such as electronic excitation and ionization of molecules, whose thresholds often lie above 10 e V, but very little of the plasma chemistry will be driven by truly high-energy electrons-that is, electrons whose energies greatly exceed the average kinetic energies of molecular valence electrons. This simple fact has profound consequences for both theory and experiment, because in both instances it is far more difficult to work with low-energy electrons. In the case of theory, many simplifying approximations that can be applied at high energy are excluded, and it becomes necessary to employ a many-body approach that treats the projectile electron and the electrons belonging to the molecule on an equal footing, with a proper accounting being made for the indistinguishability of electrons. \n\nAs we will see later, the low-energy electron-molecule collision problem is far from hopeless; certain simplifications can usually be made without seriously\nimpairing accuracy. What remains to be solved, however, is still formidable-a version of Schrodinger's equation for the motion of several (perhaps several dozen) electrons. As this is a second-order partial differential equation with three spatial degrees of freedom per electron, direct integration is completely out of the question. The goal of theory, then, is to develop practical methods of approximation that allow one to extract reliable collision information.", "date": "2000", "date_type": "published", "publisher": "Academic Press", "place_of_pub": "San Diego, CA", "pagerange": "111-145", "id_number": "CaltechAUTHORS:20151027-154130835", "isbn": "978-0-12-003843-5", "book_title": "Fundamentals of Plasma Chemistry", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151027-154130835", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Sematech, Inc." }, { "agency": "Department of Energy (DOE)" } ] }, "contributors": { "items": [ { "id": "Bederson-B", "name": { "family": "Bederson", "given": "Benjamin" } }, { "id": "Walther-H", "name": { "family": "Walther", "given": "Herbert" } } ] }, "doi": "10.1016/S1049-250X(08)60123-8", "resource_type": "book_section", "pub_year": "2000", "author_list": "Winstead, Carl and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/z14rp-zbn26", "eprint_id": 61613, "eprint_status": "archive", "datestamp": "2023-08-19 04:42:29", "lastmod": "2023-10-25 15:02:36", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lee-Chuo-Han", "name": { "family": "Lee", "given": "Chuo-Han" } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Collisions of low-energy electrons with CO_2", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1999 American Institute of Physics. \n\n(Received 8 December 1998; accepted 8 June 1999) \n\nThis work was done on the Intel Touchstone Delta and the Intel Paragon systems operated by the Center for Advanced Computing Research (CACR) at Caltech, which is funded in part by the National Science Foundation, and on the CRAY T3D and the CRAY J916 of the Jet Propulsion Laboratory/California Institute of Technology Supercomputing Project. Financial support from the Air Force Office of Scientific Research (AFOSR) is gratefully acknowledged.\n\nPublished - 1.479761.pdf
", "abstract": "We report cross sections for collisions of low-energy electrons with carbon dioxide obtained by the Schwinger multichannel variational method.Elastic cross sections are obtained in the static-exchange-plus-polarization approximation. We pay particular attention to the position of the ^2\u03a0_u resonance and to the strong enhancement in the integral cross section near zero energy, both prominent features whose accurate treatment requires an accounting for polarization effects. To include such effects in the resonant symmetry, we use an objective and physically motivated criterion to construct a set of configurations that accurately accounts for polarization while avoiding overcorrelation. In addition, we study the origin of the nonisotropic behavior of the elastic differential cross section at very low energies and conclude that it is caused by significant contributions from vibrationally excited CO_2. Cross sections from threshold to 50 eV for excitation of the ^3\u03a3^+_u, ^1\u0394_u, ^3\u0394_u, ^3\u03a3^\u2212_u, and ^1\u03a3^\u2212_u states that arise from the (^1\u03c0_g \u2192 ^2\u03c0_u) transition are presented for the first time.", "date": "1999-09-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "111", "number": "11", "publisher": "American Institute of Physics", "pagerange": "5056-5066", "id_number": "CaltechAUTHORS:20151027-154131093", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151027-154131093", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" } ] }, "doi": "10.1063/1.479761", "primary_object": { "basename": "1.479761.pdf", "url": "https://authors.library.caltech.edu/records/z14rp-zbn26/files/1.479761.pdf" }, "resource_type": "article", "pub_year": "1999", "author_list": "Lee, Chuo-Han; Winstead, Carl; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/4dxgg-wzh84", "eprint_id": 61614, "eprint_status": "archive", "datestamp": "2023-08-19 04:10:34", "lastmod": "2023-10-25 15:02:39", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Arasaki-Yasuki", "name": { "family": "Arasaki", "given": "Yasuki" } }, { "id": "Takatsuka-Kazuo", "name": { "family": "Takatsuka", "given": "Kazuo" } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Femtosecond energy- and angle-resolved photoelectron spectra", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1999 Elsevier. \n\nReceived 5 January 1999; in final form 20 January 1999. \n\nThe authors thank the Ministry of Education, Science, and Culture of Japan for sponsorship of their collaboration. This work was supported by a grant from the National Science Foundation.", "abstract": "We present energy- and angle-resolved photoelectron spectra for femtosecond pump\u2013probe ionization of wavepackets in the ^1\u03a3_^+ (<1 K) double-minimum state for aligned Na_2. These results illustrate that a robust description of the underlying photoionization amplitudes can significantly enhance the utility of photoelectron spectroscopy as a probe of wavepacket motion and of the evolution of electronic structure, particularly in cases of avoided crossings and motion over large distances. The angular dependence of these photoelectron spectra provide insightful fingerprints of vibrational wavepacket dynamics and can be a useful real-time probe of molecular rotation.", "date": "1999-03-26", "date_type": "published", "publication": "Chemical Physics Letters", "volume": "302", "number": "5-6", "publisher": "Elsevier", "pagerange": "363-374", "id_number": "CaltechAUTHORS:20151027-154131352", "issn": "0009-2614", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151027-154131352", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Ministry of Education, Culture, Sports, Science and Technology (MEXT)" }, { "agency": "NSF" } ] }, "doi": "10.1016/S0009-2614(99)00153-0", "resource_type": "article", "pub_year": "1999", "author_list": "Arasaki, Yasuki; Takatsuka, Kazuo; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/z2j4w-z1s91", "eprint_id": 5219, "eprint_status": "archive", "datestamp": "2023-08-22 12:48:50", "lastmod": "2023-10-16 19:06:02", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Electron collisions with nitrous oxide", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91998 The American Physical Society \n\nReceived 4 December 1997 \n\nThese calculations made use of the CRAY T3D operated by the JPL-Caltech Supercomputing Project, which was supported in part by NASA's Mission to Planet Earth, and of the HP Exemplar X-Class operated by the Center for Advanced Computing Research, which was supported in part by the National Science Foundation. Financial support by the U.S. Department of Energy, Office of Basic Energy Sciences, under Grant No. DE-FG03-97ER14814, and by the National Science Foundation through the project \"Parallel I/O Methodologies for I/O Intensive Grand Challenge Applications\" is gratefully acknowledged.", "abstract": "We have carried out theoretical studies of low-energy elastic electron collisions with nitrous oxide (N2O), obtaining differential, integral, and momentum-transfer cross sections. Polarization effects are incorporated in the electron-molecule scattering dynamics. A simple, objective, and physically motivated criterion is introduced for constructing a compact set of configurations that accurately accounts for polarization in resonant symmetries while avoiding overcorrelation. Our cross sections are in generally good agreement with experiment and with earlier high-level calculations, and most differences are readily understood. However, certain discrepancies between the calculated and measured differential cross sections remain puzzling.", "date": "1998-05-01", "date_type": "published", "publication": "Physical Review A", "volume": "57", "number": "5", "publisher": "Physical Review A", "pagerange": "3589-3597", "id_number": "CaltechAUTHORS:WINpra98", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:WINpra98", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.57.3589", "primary_object": { "basename": "WINpra98.pdf", "url": "https://authors.library.caltech.edu/records/z2j4w-z1s91/files/WINpra98.pdf" }, "resource_type": "article", "pub_year": "1998", "author_list": "Winstead, Carl and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/z9kzc-9qy73", "eprint_id": 2248, "eprint_status": "archive", "datestamp": "2023-08-22 12:42:39", "lastmod": "2023-10-13 23:17:09", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "Rodham-D-A", "name": { "family": "Rodham", "given": "David A." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Blake-G-A", "name": { "family": "Blake", "given": "Geoffrey A." }, "orcid": "0000-0003-0787-1610" } ] }, "title": "High-resolution zero-kinetic-energy pulsed field ionization photoelectron spectra of the Na(H_2O) complex", "ispublished": "pub", "full_text_status": "public", "keywords": "PHOTOELECTRON SPECTROSCOPY; SODIUM; WATER; AQUEOUS SOLUTIONS; SODIUM COMPLEXES; MOLECULAR CLUSTERS; MOLECULAR STRUCTURE; PHOTOIONIZATION; field ionisation; ab initio calculations; molecular force constants; quasimolecules", "note": "\u00a9 1998 American Institute of Physics. \n\n(Received 29 August 1997; accepted 17 December 1997) \n\nThis work was supported by grants from the Air Force Office of Scientific Research and the Office of Health and Environmental Research of the U.S. Department of Energy. We also acknowledge use of the resources of the Jet Propulsion Laboratory/California Institute of Technology CRAY J916/8-4096 supercomputer. This work is also supported by NASA (Grant Nos. NAGW-2813 and -1955) and the National Science Foundation (CHE-9415488). Initial instrumentation funding was provided by the David and Lucille Packard Foundation.\n\nPublished - WANjcp98.pdf
", "abstract": "Measured single-photon zero-kinetic-energy pulsed field ionization (ZEKE-PFI) photoelectron spectra of the sodium\u2013water complex are presented and compared with the results of rotationally resolved ab initio calculations. The very nonatomiclike behavior of the photoionization of this Na(H2O) complex is essential in accounting for several significant features in these spectra. Agreement between the calculated and measured photoelectron spectra is encouraging. Furthermore, these results suggest that combined experimental and theoretical studies of ZEKE-PFI spectra can be very useful in elucidating the molecular structure and intermolecular force fields of small clusters", "date": "1998-03-22", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "108", "number": "12", "publisher": "American Institute of Physics", "pagerange": "4817-4827", "id_number": "CaltechAUTHORS:WANjcp98", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:WANjcp98", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" }, { "agency": "NASA", "grant_number": "NAGW-2813" }, { "agency": "NASA", "grant_number": "NAGW-2815" }, { "agency": "NSF", "grant_number": "CHE-9415488" }, { "agency": "David and Lucile Packard Foundation" } ] }, "local_group": { "items": [ { "id": "Division-of-Geological-and-Planetary-Sciences" } ] }, "doi": "10.1063/1.475922", "primary_object": { "basename": "WANjcp98.pdf", "url": "https://authors.library.caltech.edu/records/z9kzc-9qy73/files/WANjcp98.pdf" }, "resource_type": "article", "pub_year": "1998", "author_list": "Wang, Kwanghsi; Rodham, David A.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/d3hga-fjm52", "eprint_id": 28750, "eprint_status": "archive", "datestamp": "2023-08-19 02:19:04", "lastmod": "2023-10-24 18:07:48", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "Lee-C-H", "name": { "family": "Lee", "given": "Chuo-Han" } } ] }, "title": "Parallel computing and the generation of basic plasma data", "ispublished": "pub", "full_text_status": "public", "keywords": "plasma simulation, physics computing, plasma collision processes, parallel processing, electronic engineering computing", "note": "\u00a9 1998 American Vacuum Society.\nReceived 11 April 1997; accepted 24 August 1997.\n\nThis work was supported by Sematech, Inc., and by the\nNational Science Foundation's Grand Challenge project on\nParallel I/O Methodologies for I/O Intensive Grand Challenge\nApplications. Use of the computational facilities of the\nJPL/Caltech Supercomputing Project and of the Center for\nAdvanced Computing Research is gratefully acknowledged.\n\nPublished - MCKjvsta98.pdf
", "abstract": "Comprehensive simulations of the processing plasmas used in semiconductor fabrication will depend on the availability of basic data for many microscopic processes that occur in the plasma and at the surface. Cross sections for electron collisions, a principal mechanism for producing reactive species in these plasmas, are among the most important such data; however, electron-collision cross sections are difficult to measure, and the available data are, at best, sketchy for the polyatomic feed gases of interest. While computational approaches to obtaining such data are thus potentially of significant value, studies of electron collisions with polyatomic gases at relevant energies are numerically intensive. In this article, we report on the progress we have made in exploiting large-scale distributed-memory parallel computers, consisting of hundreds of interconnected microprocessors, to generate electron-collision cross sections for gases of interest in plasma simulations.", "date": "1998-01", "date_type": "published", "publication": "Journal of Vacuum Science and Technology A", "volume": "16", "number": "1", "publisher": "American Vacuum Society", "pagerange": "324-328", "id_number": "CaltechAUTHORS:20120112-093249722", "issn": "0734-2101", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120112-093249722", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Sematech, Inc." }, { "agency": "NSF Grand Challenge Project" } ] }, "doi": "10.1116/1.580990", "primary_object": { "basename": "MCKjvsta98.pdf", "url": "https://authors.library.caltech.edu/records/d3hga-fjm52/files/MCKjvsta98.pdf" }, "resource_type": "article", "pub_year": "1998", "author_list": "McKoy, Vincent; Winstead, Carl; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/y8m23-5g621", "eprint_id": 28964, "eprint_status": "archive", "datestamp": "2023-08-19 02:19:09", "lastmod": "2023-10-24 18:16:33", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "Lee-C-H", "name": { "family": "Lee", "given": "Chuo-Han" } } ] }, "title": "Parallel computing and the generation of basic plasma data", "ispublished": "pub", "full_text_status": "public", "keywords": "plasma simulation, physics computing, plasma collision processes, parallel processing, electronic engineering computing", "note": "Copyright 1998 American Vacuum Society. \n\nThe following article appeared in Journal of Vacuum Science and Technology A and may be found at http://avspublications.org/jvsta/resource/1/jvtad6/v16/i1/p324_s1 .\n\nReceived 11 April 1997; accepted 24 August 1997.\nThis work was supported by Sematech, Inc., and by the\nNational Science Foundation's Grand Challenge project on\nParallel I/O Methodologies for I/O Intensive Grand Challenge\nApplications. Use of the computational facilities of the\nJPL/Caltech Supercomputing Project and of the Center for\nAdvanced Computing Research is gratefully acknowledged.\n\nPublished - MCKjvsta97.pdf
", "abstract": "Comprehensive simulations of the processing plasmas used in semiconductor fabrication will depend on the availability of basic data for many microscopic processes that occur in the plasma and at the surface. Cross sections for electron collisions, a principal mechanism for producing reactive species in these plasmas, are among the most important such data; however, electron-collision cross sections are difficult to measure, and the available data are, at best, sketchy for the polyatomic feed gases of interest. While computational approaches to obtaining such data are thus potentially of significant value, studies of electron collisions with polyatomic gases at relevant energies are numerically intensive. In this article, we report on the progress we have made in exploiting large-scale distributed-memory parallel computers, consisting of hundreds of interconnected microprocessors, to generate electron-collision cross sections for gases of interest in plasma simulations.", "date": "1998-01", "date_type": "published", "publication": "Journal of Vacuum Science and Technology A", "volume": "16", "number": "1", "publisher": "American Vacuum Society", "pagerange": "324-328", "id_number": "CaltechAUTHORS:20120125-125735292", "issn": "0734-2101", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120125-125735292", "rights": "This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Vacuum Society.", "funders": { "items": [ { "agency": "Sematech, Inc." }, { "agency": "NSF Grand Challenge Project" } ] }, "doi": "10.1116/1.580990", "primary_object": { "basename": "MCKjvsta97.pdf", "url": "https://authors.library.caltech.edu/records/y8m23-5g621/files/MCKjvsta97.pdf" }, "resource_type": "article", "pub_year": "1998", "author_list": "McKoy, Vincent; Winstead, Carl; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/dttbz-jna55", "eprint_id": 61615, "eprint_status": "archive", "datestamp": "2023-08-19 02:04:44", "lastmod": "2023-10-25 15:02:43", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Brescansin-L-M", "name": { "family": "Brescansin", "given": "L. M." } }, { "id": "Lee-M-T", "name": { "family": "Lee", "given": "M.-T." } }, { "id": "Machado-L-E", "name": { "family": "Machado", "given": "L. E." } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "M. A. P." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Photoionization Cross Sections and Asymmetry Parameters for Ethylene", "ispublished": "pub", "full_text_status": "public", "note": "All the contents of this site www.scielo.br, except where otherwise noted, is licensed under a Creative Commons Attribution License. \n\nReceived August 12, 1997. \n\nThis research was partially supported by National Science Foundation, the Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq), FINEP-PADCT, CAPES-PADCT and FAPESP.\n\nPublished - Photoionization_Cross_Sections_and_Asymmetry_Parameters_for_Ethylene.pdf
", "abstract": "We present the results of applications of the iterative Schwinger variational method to obtain photoionization cross sections and phoelectron angular distributions for ionization out of the four outermost valence orbitals 1b_(3u), 1b_(3g), 3a_g and 1b_(2u) of ethylene for photon energies ranging from near threshold to 30 eV. The observed resonance-like maxima in the cross sections for ionization of the 1b_(3g) and 3a_g orbitals are reproduced in our calculations. The disagreement between our cross sections and the experimental data for the 1b_(3u) orbital below 17 e V is attributed to autoionization, which is not accounted for in our calculations.", "date": "1997-12", "date_type": "published", "publication": "Brazilian Journal of Physics", "volume": "27", "number": "4", "publisher": "Sociedade Brasileira de F\u00edsica", "id_number": "CaltechAUTHORS:20151027-154131628", "issn": "0103-9733", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151027-154131628", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq)" }, { "agency": "Financiadora de Estudos e Projetos (FINEP)" }, { "agency": "Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior (CAPES)" }, { "agency": "Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo (FAPESP)" } ] }, "doi": "10.1590/S0103-97331997000400007", "primary_object": { "basename": "Photoionization_Cross_Sections_and_Asymmetry_Parameters_for_Ethylene.pdf", "url": "https://authors.library.caltech.edu/records/dttbz-jna55/files/Photoionization_Cross_Sections_and_Asymmetry_Parameters_for_Ethylene.pdf" }, "resource_type": "article", "pub_year": "1997", "author_list": "Brescansin, L. M.; Lee, M.-T.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/31ka2-bh703", "eprint_id": 61263, "eprint_status": "archive", "datestamp": "2023-08-19 01:44:45", "lastmod": "2023-10-25 14:40:38", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Milan-J-B", "name": { "family": "Milan", "given": "J. B." } }, { "id": "Buma-W-J", "name": { "family": "Buma", "given": "W. J." } }, { "id": "de-Lange-C-A", "name": { "family": "de Lange", "given": "C. A." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Rotationally resolved multiphoton ionization photoelectron spectroscopy of the [a ^1\u0394]3d\u03c0^2\u03a6 and [a ^1\u0394]5p\u03c0^2\u03a6 Rydberg states of the SH radical", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1997 American Institute of Physics. \n\n(Received 7 March 1997; accepted 14 May 1997) \n\nThe group at the University of Amsterdam gratefully acknowledges the Netherlands Organization for Scientific Research (NWO) for equipment grants and for financial support (J.B.M.). Work at the California Institute of Technology was supported by grants from the Air Force Office of Scientific Research and the Office of Health and Environmental Research of the U.S. Department of Energy. We also acknowledge use of the resources of the Jet Propulsion Laboratory/California Institute of Technology CRAY Y-MP2E/232 supercomputer. Both groups gratefully acknowledge NATO for collaborative Grant No. CRG930183.\n\nPublished - 1.474635.pdf
", "abstract": "Experimental and theoretical results on the rotationally resolved photoelectron spectra of the [a ^1\u0394]3d\u03c0^2\u03a6(v'=0) and the [a^ 1\u0394]5p\u03c0^2\u03a6(v'=0) Rydberg states of the SH radical are presented. In particular, for the former state, ionization via a large number of members of different rotational branches is considered. The interplay between experiment and ab initio calculations, including alignment, allows for a detailed interpretation of the results. Asymmetries apparent in the rotational ionic distributions and the observed suppression of transitions involving a large change in angular momentum can be explained on the basis of the theory.", "date": "1997-08-22", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "107", "number": "8", "publisher": "American Institute of Physics", "pagerange": "2782-2792", "id_number": "CaltechAUTHORS:20151019-143011167", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151019-143011167", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO)" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" }, { "agency": "North Atlantic Treaty Organization (NATO)", "grant_number": "CRG930183" } ] }, "doi": "10.1063/1.474635", "primary_object": { "basename": "1.474635.pdf", "url": "https://authors.library.caltech.edu/records/31ka2-bh703/files/1.474635.pdf" }, "resource_type": "article", "pub_year": "1997", "author_list": "Milan, J. B.; Buma, W. J.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/hm908-wkn17", "eprint_id": 61690, "eprint_status": "archive", "datestamp": "2023-08-19 01:14:11", "lastmod": "2023-10-25 15:39:42", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Glab-W-L", "name": { "family": "Glab", "given": "W. L." } }, { "id": "Glynn-P-T", "name": { "family": "Glynn", "given": "P. T." } }, { "id": "Dehmer-P-M", "name": { "family": "Dehmer", "given": "P. M." } }, { "id": "Dehmer-J-L", "name": { "family": "Dehmer", "given": "J. L." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "B. V." } } ] }, "title": "Rotationally resolved energy-dispersive photoelectron spectroscopy of H_2O: Photoionization of the C\u0303(0,0,0) state at 355 nm", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1997 American Institute of Physics. \n\n(Received 20 September 1996; accepted 27 January 1997) \n\nThe work at California Institute of Technology was supported by grants from the Air Force Office of Scientific Research and the Office of Health and Environmental Research of the U.S. Department of Energy. We also acknowledge use of the resources of the Jet Propulsion Laboratory/California Institute of Technology CRAY Y-MP2E/116 Supercomputer. The authors wish to acknowledge useful discussions with Dr. S. T. Pratt. The photoelectron spectrometer at Argonne National Laboratory had been constructed with support from the Office of Health and Environmental Research of the U.S. Department of Energy. W.L. Glab and P.T. Glynn were partially supported by the Robert A. Welch Foundation.\n\nPublished - 1.473597.pdf
", "abstract": "Measured and calculated rotationally resolved photoelectron spectra for photoionization of low rotational levels of the C\u0303^1B_1 Rydberg state of water are reported. This is the first example of rotationally resolved photoionization spectra beyond the special cases of H_2, high-J levels, and threshold spectra. These spectra reveal very nonatomiclike behavior and, surprisingly, the influence of multiple Cooper minima in the photoelectron matrix elements.", "date": "1997-04-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "106", "number": "13", "publisher": "American Institute of Physics", "pagerange": "5779-5782", "id_number": "CaltechAUTHORS:20151028-114743924", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114743924", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" }, { "agency": "Robert A. Welch Foundation" } ] }, "doi": "10.1063/1.473597", "primary_object": { "basename": "1.473597.pdf", "url": "https://authors.library.caltech.edu/records/hm908-wkn17/files/1.473597.pdf" }, "resource_type": "article", "pub_year": "1997", "author_list": "Glab, W. L.; Glynn, P. T.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/w9wgn-zja88", "eprint_id": 61266, "eprint_status": "archive", "datestamp": "2023-08-19 00:05:17", "lastmod": "2023-10-25 14:40:54", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Rotationally resolved photoelectron spectroscopy of the vanadium dimer", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1996 Elsevier. \n\nReceived 1 September 1995. \n\nThis work was supported by grants from the Air Force Office of Scientific Research and the Office of Health and Environmental Research of the U.S. Department of Energy. We also acknowledge use of the resource of the Jet Propulsion Laboratory/California Institute of Technology CRAY Y-MP2E/232 Supercomputer.", "abstract": "Results of calculations of the rotationally resolved photoelectron spectra of the V_2^+ ground state obtained by two-color excitation via the A ^3\u03a0_u \u2190 X^3 \u03a3_g^- system are reported and compared with recent pulsed-field-ionization zero-kinetic-energy measurements of these spectra. Agreement between the measured and calculated spectra is very encouraging. Both illustrate that the spin-orbit interaction plays an important role in photoionization of the A ^3\u03a0_u state of V_2 leading to the X^4\u03a3_g^\u2212 state of V_2^+. Striking differences are seen in the ion rotational distributions for ionization via the A ^3\u03a0_(1u) and A ^3\u03a0_(2u spin-orbit components.", "date": "1996-07-01", "date_type": "published", "publication": "Chemical Physics", "volume": "207", "number": "2-3", "publisher": "Elsevier", "pagerange": "309-315", "id_number": "CaltechAUTHORS:20151019-143012673", "issn": "0301-0104", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151019-143012673", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" } ] }, "other_numbering_system": { "items": [ { "id": "9130", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1016/0301-0104(95)00386-X", "resource_type": "article", "pub_year": "1996", "author_list": "Wang, Kwanghsi and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/7d7c8-q7916", "eprint_id": 61267, "eprint_status": "archive", "datestamp": "2023-08-19 00:01:16", "lastmod": "2023-10-25 14:40:57", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rao-R-M", "name": { "family": "Rao", "given": "R. M." } }, { "id": "Poliakoff-E-D", "name": { "family": "Poliakoff", "given": "E. D." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Molecular photoionization as a probe of vibrational\u2013rotational\u2013electronic correlations", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1996 American Institute of Physics. \n\n(Received 18 March 1996; accepted 12 April 1996) \n\nWe thank the CAMD staff for their assistance. E. D. P. acknowledges support from NSF (CHE-9315857). Work at Caltech was supported by the Air Force Office of Scientific Research, the Office of Health and Environmental Research of the U.S. Department of Energy, and the JPL/Caltech CRAY Y-MP2E/232 Supercomputer.\n\nPublished - 1.471672.pdf
", "abstract": "We determine the rotationally state\u2010resolved 2\u03c3_u^(\u22121) photoionization of N_2 into alternative vibrational channels as a function of energy over a 200 eV range. Experiment and theory reveal that Cooper minima highlight the coupling between electronic, vibrational, and rotational degrees of freedom over this very wide range.", "date": "1996-06-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "104", "number": "23", "publisher": "American Institute of Physics", "pagerange": "9654-9657", "id_number": "CaltechAUTHORS:20151019-143012973", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151019-143012973", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-9315857" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" } ] }, "doi": "10.1063/1.471672", "primary_object": { "basename": "1.471672.pdf", "url": "https://authors.library.caltech.edu/records/7d7c8-q7916/files/1.471672.pdf" }, "resource_type": "article", "pub_year": "1996", "author_list": "Rao, R. M.; Poliakoff, E. D.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/nbcay-3vf31", "eprint_id": 6724, "eprint_status": "archive", "datestamp": "2023-08-22 10:58:49", "lastmod": "2023-10-16 20:29:59", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rao-R-M", "name": { "family": "Rao", "given": "R. M." } }, { "id": "Poliakoff-E-D", "name": { "family": "Poliakoff", "given": "E. D." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Global Franck-Condon breakdown resulting from Cooper minima", "ispublished": "pub", "full_text_status": "public", "keywords": "MOLECULAR PHOTOIONIZATION; SPECTROSCOPY; STATES", "note": "\u00a91996 The American Physical Society. \n\nReceived 1 December 1995. \n\nWe thank the CAMD staff for assistance. E.D.P. acknowledges support from the NSF (CHE-9315857) and the Louisiana LEQSF program. Work at Caltech was supported by the Air Force Office of Scientific Research, the Office of Health and Environmental Research of the U.S. Department of Energy, and the JPL/Caltech CRAY Y-MP2E/232 Supercomputer.\n\nPublished - RAOprl96.pdf
", "abstract": "Using N2 2\u03c3u-1 photoionization as an example, we present the first measurements and calculations of photoion vibrational distributions for an extended energy range ( 5\u2264Ek\u2264230 eV). The results show a striking breakdown of the Franck-Condon approximation over a 100 eV range. We show that this coupling between vibrational and electronic motion arises from a dependence of Cooper minima on molecular bond length. Based on this mechanism, the effect is expected to be common for molecular systems.", "date": "1996-04-08", "date_type": "published", "publication": "Physical Review Letters", "volume": "76", "number": "15", "publisher": "American Physical Society", "pagerange": "2666-2669", "id_number": "CaltechAUTHORS:RAOprl96", "issn": "0031-9007", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:RAOprl96", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-9315857" }, { "agency": "Louisiana LEQSF program" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" } ] }, "doi": "10.1103/PhysRevLett.76.2666", "primary_object": { "basename": "RAOprl96.pdf", "url": "https://authors.library.caltech.edu/records/nbcay-3vf31/files/RAOprl96.pdf" }, "resource_type": "article", "pub_year": "1996", "author_list": "Rao, R. M.; Poliakoff, E. D.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/x7drz-9p246", "eprint_id": 29224, "eprint_status": "archive", "datestamp": "2023-08-20 07:27:46", "lastmod": "2023-10-24 22:00:42", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wales-N-P-L", "name": { "family": "Wales", "given": "N. P. L." } }, { "id": "Buma-W-J", "name": { "family": "Buma", "given": "W. J." } }, { "id": "de-Lange-C-A", "name": { "family": "de Lange", "given": "C. A." } }, { "id": "Lefebvre-Brion-H", "name": { "family": "Lefebvre-Brion", "given": "H." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } } ] }, "title": "Zero kinetic energy-pulsed field ionization and resonance enhanced multiphoton ionization photoelectron spectroscopy: Ionization dynamics of Rydberg states in HBr", "ispublished": "pub", "full_text_status": "public", "keywords": "Branching Ratio, Hydrobromic Acid, Ionization, Kinetic Energy, Multi-Photon Processes, Orbits, Photoelectron Spectroscopy, Photoionization, Rotation, Rydberg States, Spin", "note": "\u00a9 1996 American Institute of Physics. \n\nReceived 11 December 1995; accepted 22 December 1995. \n\nN.P.L.W. thanks R. Irrgang for communicating his ZEKE-PFI results prior to publication. The group at the University of Amsterdam gratefully acknowledges the Netherlands Organization for Scientific Research (NWO) for equipment grants and for financial support. Calculations performed by H.L.B. have used the French National Computer (CNUSC). The Amsterdam and Pasadena groups gratefully acknowledge NATO for collaborative Grant No. CRG930183. Work at the California Institute of Technology was supported by the Air Force Office of Scientific Research, the Office of Health and Environmental Research of the U.S. Department of Energy, and made use of the JPL/Caltech CRAY Y-MP2E/232 computer.\n\nPublished - WALjcp96.pdf
", "abstract": "The results of rotationally resolved resonance enhanced multiphoton ionization photoelectron spectroscopy and zero kinetic energy\u2010pulsed field ionization studies on HBr via various rotational levels of the F^\u20091\u0394_2 and f^\u20093\u0394_2 Rydberg states are reported. These studies lead to an accurate determination of the lowest ionization threshold as 94\u2009098.9\u00b11 cm^(\u22121). Observed rotational and spin\u2013orbit branching ratios are compared to the results of ab initio calculations. The differences between theory and experiment highlight the dominant role of rotational and spin\u2013orbit interactions for the dynamic properties of the high\u2010n Rydberg states involved in the pulsed field ionization process.", "date": "1996-04-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "104", "number": "13", "publisher": "American Institute of Physics", "pagerange": "4911-4919", "id_number": "CaltechAUTHORS:20120209-104322348", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120209-104322348", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO)" }, { "agency": "North Atlantic Treaty Organization (NATO)", "grant_number": "CRG930183" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" } ] }, "doi": "10.1063/1.471270", "primary_object": { "basename": "WALjcp96.pdf", "url": "https://authors.library.caltech.edu/records/x7drz-9p246/files/WALjcp96.pdf" }, "resource_type": "article", "pub_year": "1996", "author_list": "Wales, N. P. L.; Buma, W. J.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/yv3hg-qrs64", "eprint_id": 29218, "eprint_status": "archive", "datestamp": "2023-08-22 10:55:21", "lastmod": "2023-10-24 22:00:24", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Threshold zero\u2010kinetic\u2010energy photoelectron spectroscopy of the a^(3)\u03a3^+ state of NO^+", "ispublished": "pub", "full_text_status": "public", "keywords": "Cross sections; ionization; nitrogen oxides; photoelectron spectroscopy; rotational states; rydberg states; threshold energy; ultraviolet radiation", "note": "\u00a9 1996 American Institute of Physics.\n\nReceived 6 September 1995; accepted 1 December 1995.\n\nThis work was supported by grants from the Air Force Office of Scientific Research and the Office of Health and Environmental Research of the U.S. Department of Energy. We also acknowledge use of resources of the Jet Propulsion Laboratory/California Institute of Technology Y-MP2E/232 Supercomputer.\n\nPublished - WANjcp96.pdf
", "abstract": "Results of calculations of the photoelectron spectra for single\u2010photon pulsed\u2010field ionization of the 1\u03c0 orbital of the X (^2)\u03a0 (v\u2033=0) ground state NO leading to the a\u2009^(3)\u03a3^+ (v^(+)=0\u20132) excited ionic state are reported. Agreement between these calculated and recently measured spectra is very encouraging. Comparison of these spectra for ionization of the 1\u03c0 level of NO (X\u2009 ^(2)\u03a0) with those for the 2\u03c0 orbital reveal significantly different spectral profiles and underlying dynamics for these two cases", "date": "1996-03-08", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "104", "number": "10", "publisher": "American Institute of Physics", "pagerange": "3433-3437", "id_number": "CaltechAUTHORS:20120208-162722792", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120208-162722792", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" } ] }, "doi": "10.1063/1.471050", "primary_object": { "basename": "WANjcp96.pdf", "url": "https://authors.library.caltech.edu/records/yv3hg-qrs64/files/WANjcp96.pdf" }, "resource_type": "article", "pub_year": "1996", "author_list": "Wang, Kwanghsi and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/n52tf-f3260", "eprint_id": 3367, "eprint_status": "archive", "datestamp": "2023-08-22 10:54:41", "lastmod": "2023-10-16 15:50:38", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "da-Paix\u00e3o-F-J", "name": { "family": "da Paix\u00e3o", "given": "Fernando J." } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "Marco A. P." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Elastic e-NO collisions", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91996 The American Physical Society \n\nReceived 26 June 1995 \n\nThis work was supported by Fapesp, CNPq, and Finep. This calculation was performed at the Instituto de F\u0131\u00b4sica \"Gleb Wataghin\" in a cluster of workstations supported by the Unicamp-IBM agreement on High Performance Computing.", "abstract": "In this paper we use the Schwinger multichannel method (SMC) to calculate several types of cross sections related to the elastic electron scattering by NO. We show through the NO system that the elastic scattering of an electron by an open shell molecule is a much richer process than the corresponding scattering by closed shell targets. We present cross sections for unpolarized electron scattering by (oriented and nonoriented) molecules, spin-flip cross sections (in the form of polarization fractions), and zero-energy electronic excitation cross sections (due to orbital degeneracy of the NO ground state). Our results agree well with published experimental values for elastic unpolarized data as well as recent polarized electron-NO scattering. We also present a detailed study of the dependence of the polarization fraction on molecular orientation. Our results also show a shape resonance which is also seen experimentally around 18 eV, and we suggest its symmetry.", "date": "1996-03-01", "date_type": "published", "publication": "Physical Review A", "volume": "53", "number": "3", "publisher": "Physical Review A", "pagerange": "1400-1406", "id_number": "CaltechAUTHORS:PAIpra96", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:PAIpra96", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.53.1400", "primary_object": { "basename": "PAIpra96.pdf", "url": "https://authors.library.caltech.edu/records/n52tf-f3260/files/PAIpra96.pdf" }, "resource_type": "article", "pub_year": "1996", "author_list": "da Paix\u00e3o, Fernando J.; Lima, Marco A. P.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/15bbw-0xm15", "eprint_id": 10405, "eprint_status": "archive", "datestamp": "2023-08-22 10:53:08", "lastmod": "2023-10-16 22:50:53", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Zobel-J", "name": { "family": "Zobel", "given": "J." } }, { "id": "Mayer-U", "name": { "family": "Mayer", "given": "U." } }, { "id": "Jung-K", "name": { "family": "Jung", "given": "K." } }, { "id": "Ehrhardt-H", "name": { "family": "Ehrhardt", "given": "H." } }, { "id": "Pritchard-H", "name": { "family": "Pritchard", "given": "H." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Absolute differential cross sections for electron-impact excitation of CO near threshold: II. The Rydberg states of CO", "ispublished": "pub", "full_text_status": "public", "note": "Copyright \u00a9 Institute of Physics and IOP Publishing Limited 1996. \n\nReceived 18 August 1995, in final form 24 November 1995. Print publication: Issue 4 (28 February 1996). \n\nWork at the California Institute of Technology was supported by a grant from the Air Force Office of Scientific Research. Calculations reported here were carried out using facilities of the JPL/Caltech Supercomputing Project, the US Air Force, and the Concurrent Supercomputing Consortium, which is supported in part by the National Science Foundation. The authors gratefully acknowledge the financial support of the Deutsche Forschungsgemeinschaft for the work at the Universit\u00e4t Kaiserslautern.", "abstract": "Absolute differential cross sections for electron-impact excitation of Rydberg states of CO have been measured from threshold to 3.7 eV above threshold and for scattering angles between 20\u00b0 and 140\u00b0. Measured excitation functions for the b 3\u03a3+, B 1\u03a3+ and E 1\u03c0 states are compared with cross sections calculated by the Schwinger multichannel method. The behaviour of the excitation functions for these states and for the j 3\u03a3+ and C 1\u03a3+ states is analysed in terms of negative-ion states. One of these resonances has not been previously reported.", "date": "1996-02-28", "date_type": "published", "publication": "Journal of Physics B: Atomic, Molecular and Optical Physics", "volume": "29", "number": "4", "publisher": "IOP", "pagerange": "839-856", "id_number": "CaltechAUTHORS:ZOBjpb96", "issn": "0953-4075", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:ZOBjpb96", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1088/0953-4075/29/4/022", "primary_object": { "basename": "ZOBjpb95.pdf", "url": "https://authors.library.caltech.edu/records/15bbw-0xm15/files/ZOBjpb95.pdf" }, "resource_type": "article", "pub_year": "1996", "author_list": "Zobel, J.; Mayer, U.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/c5hqh-d3345", "eprint_id": 61265, "eprint_status": "archive", "datestamp": "2023-08-20 06:57:51", "lastmod": "2024-01-13 16:26:27", "type": "book_section", "metadata_visibility": "show", "creators": { "items": [ { "id": "Schirmer-J", "name": { "family": "Schirmer", "given": "Jochen" } }, { "id": "Braunstein-M", "name": { "family": "Braunstein", "given": "Matthew" } }, { "id": "Lee-Mu-Tao", "name": { "family": "Lee", "given": "Mu-Tao" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Core Relaxation Effects in Molecular Photoionization", "ispublished": "unpub", "full_text_status": "restricted", "note": "\u00a9 1996 Plenum Press. \n\nWork at the California Institute of Technology was supported by the National Science Foundation. One of the authors (J.S.) acknowledges funding by the Deutsche Forschungsgemeinschaft.", "abstract": "Ionization of K-shell or, more generally, of deep inner-shell electrons in atoms and molecules is accompanied by a considerable rearrangement of the valence (outer-shell) electrons in response to the reduced shielding of the nuclear attraction.(1) This adjustment of the valence electrons, referred to as electronic relaxation, leads to a significant energy lowering of the final ionic state relative to a state where the valence electron distribution of the initial state is maintained (\"frozen\"). The magnitude of this relaxation energy scales with the number of valence electrons. In the case of the K-shell ionization of second-row atoms (Z = 3\u221210), for example, the relaxation energies (in eV) are approximately given by \u0395 ^R(Z) = 3.1 (Z \u2212 2.2). In a molecular environment the corresponding relaxation energies are typically 2\u22123 eV larger than the values for the free atom. Relaxation not only plays a role in the ionic core but also affects the motion of the outgoing photoelectron. The relaxation of the valence electrons, being essentially a contraction of the valence charge distribution, quite effectively screens the inner-shell hole potential experienced by the photoelectron. This means that the potential of the relaxed ionic core is less attractive than its unrelaxed (frozen) counterpart. As a consequence, resonances in the photoionization cross section will appear at higher energy for a relaxed core than for an unrelaxed (frozen) core. Concomitantly with the shift to higher energy, the resonance peaks will be lowered and broadened as a result of relaxation.", "date": "1996", "date_type": "published", "publisher": "Plenum Press", "place_of_pub": "New York, NY", "pagerange": "105-133", "id_number": "CaltechAUTHORS:20151019-143012192", "isbn": "978-1-4613-7993-5", "book_title": "VUV and Soft X-Ray Photoionization", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151019-143012192", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "Deutsche Forschungsgemeinschaft (DFG)" } ] }, "contributors": { "items": [ { "id": "Becker-U", "name": { "family": "Becker", "given": "Uwe" } }, { "id": "Shirley-D-A", "name": { "family": "Shirley", "given": "David A." } } ] }, "doi": "10.1007/978-1-4613-0315-2_4", "resource_type": "book_section", "pub_year": "1996", "author_list": "Schirmer, Jochen; Braunstein, Matthew; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/7asbd-x9a27", "eprint_id": 61264, "eprint_status": "archive", "datestamp": "2023-08-20 06:57:43", "lastmod": "2023-10-25 14:40:41", "type": "book_section", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Highly Parallel Computational Techniques for Electron-Molecule Collisions", "ispublished": "unpub", "full_text_status": "restricted", "note": "\u00a9 1996 Academic Press. \n\nThis work was supported by the Air Force Office of Scientific Research, by the National Science Foundation (including support under the Grand Challenge project \"Parallel I/O Methodologies for I/O Intensive Grand Challenge Applications\"), and by SEMATECH, Inc. Use of the computational facilities of the JPL/Caltech Supercomputing Project and of the Concurrent Supercomputing Consortium is gratefully acknowledged.", "abstract": "Though most of the current knowledge of electron\u2013molecule collisions derives from experiments, accurate measurements of collision cross sections are quite difficult, especially for inelastic processes; few groups worldwide have undertaken this challenging work. Demand for cross section data already exceeds supply and the list of \"critical\" but absent data grows longer daily. Moreover, the species of interest include not only stable molecules, but also those radicals and ions whose populations within the plasma may be significant and experiments will be all the more difficult for such transient species. Most recent theoretical studies of electron\u2013molecule collisions have relied on variational approximations to the scattering amplitude or to some closely related quantity, thereby avoiding direct numerical solution of Schrodinger's equation. However, the studies of many-electron systems remain numerically intensive despite the choice of an efficient theoretical approach and the work discussed in the chapter depends on exploiting the prodigious advances in computational power that have resulted from the development of massively parallel processors.", "date": "1996", "date_type": "published", "publisher": "Elsevier", "pagerange": "183-219", "id_number": "CaltechAUTHORS:20151019-143011741", "isbn": "978-0-12-003836-7", "book_title": "Advances In Atomic, Molecular, and Optical Physics", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151019-143011741", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "NSF" }, { "agency": "Sematech, Inc." } ] }, "contributors": { "items": [ { "id": "Bederson-B", "name": { "family": "Bederson", "given": "Benjamin" } }, { "id": "Walther-H", "name": { "family": "Walther", "given": "Herbert" } } ] }, "doi": "10.1016/S1049-250X(08)60210-4", "resource_type": "book_section", "pub_year": "1996", "author_list": "Winstead, Carl and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/h414m-6xx53", "eprint_id": 29305, "eprint_status": "archive", "datestamp": "2023-08-20 06:21:27", "lastmod": "2023-10-24 22:05:10", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "High-Resolution Photoelectron Spectroscopy of Molecules", "ispublished": "pub", "full_text_status": "public", "keywords": "REMPI, ZEKE, Cooper minima, parity selection rules, photoelectron\nmatrix elements", "note": "\u00a9 1995 Annual reviews, Inc. \n\nThis work was supported by grants from the Air Force Office of Scientific Research and the Office of Health and Environmental Research of the US Department of Energy. We also acknowledge use of the resources of the\nJet Propulsion Laboratory/California Institute of Technology CRAY Y-MP2E/116 Supercomputer.\n\nPublished - WANarpc95.pdf
", "abstract": "Rotationally resolved photoelectron spectra can provide significant insight\ninto the underlying dynamics of molecular photoionization. Here, we\ndiscuss and compare results of recent theoretical studies of rotationally\nresolved photoelectron spectra with measurements for molecules such as\nHBr, OH, NO, N_2, CO, H_2O, H_2CO, and CH_3. These studies reveal the\nrich dynamics of quantum-state-specific studies of molecular photoionization\nand provide a robust description of key spectral features resulting\nfrom Cooper minima, autoionization, alignment, partial-wave mixing,\nand interference in related experimental studies.", "date": "1995-10", "date_type": "published", "publication": "Annual Review of Physical Chemistry", "volume": "46", "publisher": "Annual Reviews", "pagerange": "275-304", "id_number": "CaltechAUTHORS:20120215-110943863", "issn": "0066-426X", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120215-110943863", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" } ] }, "doi": "10.1146/annurev.pc.46.100195.001423", "primary_object": { "basename": "WANarpc95.pdf", "url": "https://authors.library.caltech.edu/records/h414m-6xx53/files/WANarpc95.pdf" }, "resource_type": "article", "pub_year": "1995", "author_list": "Wang, Kwanghsi and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/s5ap3-qfn69", "eprint_id": 61269, "eprint_status": "archive", "datestamp": "2023-08-20 06:13:30", "lastmod": "2023-10-25 14:41:03", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Milan-J-B", "name": { "family": "Milan", "given": "J. B." } }, { "id": "Buma-W-J", "name": { "family": "Buma", "given": "W. J." } }, { "id": "de-Lange-C-A", "name": { "family": "de Lange", "given": "C. A." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Rotationally resolved photoelectron spectroscopy of the [a ^1\u0394]3d\u03c0 ^2\u03a6 Rydberg state of the SH radical", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1995 American Institute of Physics. \n\n(Received 2 May 1995; accepted 12 June 1995) \n\nThe group at the University of Amsterdam gratefully acknowledges the Netherlands Organization for Scientific Research (NWO) for equipment grants and for financial support (J.B.M.). Work at the California Institute of Technology was supported by grants from the Air Force Office of Scientific Research and the Office of Health and Environmental Research of the U.S. Department of Energy. We also acknowledge use of the resources of the Jet Propulsion Laboratory/California Institute of Technology CRAY Y-MP2E/232 supercomputer. Both groups gratefully acknowledge NATO for collaborative Grant Number CRG930183.\n\nPublished - 1.470258.pdf
", "abstract": "Results of calculated and measuredphotoelectron spectra via the [a\u2009 ^1\u0394]3d\u03c0\u2009^2\u03a6 state of SH are reported. These spectra show a strong asymmetry away from classical expectations and only transitions up to \u0394N=\u00b12 are observed, in contrast to \u0394N=\u00b14 expected for photoionization of a 3d\u03c0 orbital. Agreement between the calculated and measured spectra is excellent.", "date": "1995-08-22", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "103", "number": "8", "publisher": "American Institute of Physics", "pagerange": "3262-3264", "id_number": "CaltechAUTHORS:20151019-143013528", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151019-143013528", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO)" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" }, { "agency": "North Atlantic Treaty Organization (NATO)", "grant_number": "CRG930183" } ] }, "doi": "10.1063/1.470258", "primary_object": { "basename": "1.470258.pdf", "url": "https://authors.library.caltech.edu/records/s5ap3-qfn69/files/1.470258.pdf" }, "resource_type": "article", "pub_year": "1995", "author_list": "Milan, J. B.; Buma, W. J.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/ttkk6-gbe26", "eprint_id": 61270, "eprint_status": "archive", "datestamp": "2023-08-20 06:11:37", "lastmod": "2023-10-25 14:41:06", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Poliakoff-E-D", "name": { "family": "Poliakoff", "given": "E. D." } }, { "id": "Choi-Heung-Cheun", "name": { "family": "Choi", "given": "Heung Cheun" } }, { "id": "Rao-R-M", "name": { "family": "Rao", "given": "R. M." } }, { "id": "Mihill-A-G", "name": { "family": "Mihill", "given": "A. G." } }, { "id": "Kakar-S", "name": { "family": "Kakar", "given": "Sandeep" } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Photoion rotational distributions from near-threshold to deep in the continuum", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1995 American Institute of Physics. \n\n(Received 6 March 1995; accepted 24 April 1995) \n\nThe efforts of the CAMD staff are greatly appreciated and we are particularly indebted to Dr. Volker Saile, Dr. John Scott, and Dr. Eizi Morikawa for their support with the plane grating monochromator. We are also indebted to Professor Roger Stockbauer for many helpful discussions. E.D.P. acknowledges support from NSF (CHE-9315857) and the Louisiana LEQSF program. Work at the California Institute of Technology was supported by grants from the Air Force Office of Scientific Research and the Office of Health and Environmental Research of the U.S. Department of Energy. We also acknowledge use of resources of the Jet Propulsion Laboratory/Caltech Cray Y-MP2E/232 Supercomputer.\n\nPublished - 1.469751.pdf
", "abstract": "We present the first measurements of ion rotational distributions for photoionization over an extended range [0 \u2264 E_K \u2264 200 eV for N_2 (2\u03c3^(\u22121)_u ) and 3 \u2264 E_K \u2264 125 eV for CO (4\u03c3^(\u22121))]. The N_2 ion rotational distributions are seen to change dramatically over this energy range, indicating that characteristically molecular behavior of the photoelectron persists far from ionization threshold. In addition, the N_2 and CO results show a strikingly different dependence on energy. Although differences are expected due to the absence of a center of symmetry in CO, detailed calculations reveal that this behavior arises from the presence of Cooper minima in the 2\u03c3_u \u2192k\u03c3_g continuum in the case of N_2 and from an f\u2010wave shape resonance in the 4\u03c3\u2192k\u03c3 channel in CO. Agreement between measured and calculated ion rotational distributions is excellent. The N_2 results are also compared with electron bombardment ionization data. This comparison demonstrates that previous interpretations of electron bombardment data are prone to errors.", "date": "1995-08-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "103", "number": "5", "publisher": "American Institute of Physics", "pagerange": "1773-1787", "id_number": "CaltechAUTHORS:20151019-143013883", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151019-143013883", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-9315857" }, { "agency": "Louisiana LEQSF program" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" } ] }, "other_numbering_system": { "items": [ { "id": "9055", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.469751", "primary_object": { "basename": "1.469751.pdf", "url": "https://authors.library.caltech.edu/records/ttkk6-gbe26/files/1.469751.pdf" }, "resource_type": "article", "pub_year": "1995", "author_list": "Poliakoff, E. D.; Choi, Heung Cheun; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/4k9w3-s3125", "eprint_id": 62307, "eprint_status": "archive", "datestamp": "2023-08-20 06:03:48", "lastmod": "2024-01-13 16:28:30", "type": "book_section", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Rotationally Resolved Photoelectron Spectra at Near-Threshold Kinetic Energies", "ispublished": "unpub", "full_text_status": "restricted", "note": "\u00a9 1995 John Wiley & Sons Ltd. \n\nThis work was supported by grants from the Air Force Office of Scientific Research and the Office of Health and Environmental Research of the US Department of Energy. The authors also acknowledge the use of the resources of the Jet Propulsion Laboratory/California Institute of Technology CRAY Y-MP2E/116 Supercomputer.", "abstract": "Rotationally resolved photoelectron spectra and their associated photoelectron angular distributions can clearly provide significant insight into the dynamics of molecular photoionization, one of the simplest of molecular fragmentation processes. Such state-resolved spectra are an obvious signature of the exchanges of energy and angular momentum between the photoelectron and molecular ion. With the exception of H2 (Pollard et al., 1982; Anderson et al., 1984; Pratt et al., 1984, 1990; O'Halloran et al. , 1987; McCormack et al., 1990) and D2 (Peatman et al., 1983; O'Halloran et al., 1989; Pratt et al., 1990a) and of higher J levels of diatomic systems such as NO (Wilson et al., 1984; Viswanathan et al., 1986a, l986b; Allendorf et al., 1989), NH (de Beer et al., 1991; Wang et al., 1992) and OH\n(de Beer et al., 1991 b) with their large rotational spacing, rotational resolution in photoelectron spectra has generally been beyond the reach of the techniques of conventional photoelectron spectroscopy. With the recent development of zero kinetic energy (ZEKE) photoelectron spectroscopy based on pulsed field ionization (PFI) of very high Rydberg levels, however, it is now possible to exploit the narrow bandwidth of laser radiation to achieve sub-wavenumber resolution in ion rovibronic state distributions (Sander et al. , 1987; Reiser et al., 1988; Tonkyn et al., 1989; Grant and White, 1991; Muller-Dethlefs and Schlag, 1991). The unprecedented resolution of this technique makes it a powerful tool for investigating the dynamics of near-threshold photoionization and has led to a surge of experimental activity in molecular photoelectron spectroscopy. Furthermore, laser-induced fluorescence\n(LIF) studies can provide even higher resolution than energy-resolved photoelectron measurements and may allow monitoring of the populations of A components of ion\nrotational levels (Xie and Zare, 1989, and personal communication). Rotationally resolved measurements have revealed such interesting spectral features as the\ndependence of photoelectron angular distributions on rotational levels (Anderson et al., 1984; Allendorf et al., 1989), rotational propensity rules (Viswanathan et al. ,\n1986a, 1986b; Sander et al., 1987; Allendorf et al., 1989; Xie and Zare, 1989), parity selectivity in transitions involving electronically degenerate states (Pratt et al.,\n1984; Viswanathan et al. , 1986a; O'Halloran et al. , 1987; Fujii et al., 1988; Xie and Zare, 1989), autoionization (Pratt et al. , 1990a, 1990b; Wiedmann et al., 199 1),\neffects of alignment (McCormack et al., 1990), and the influence of Cooper minima (de Beer et al., 199la, 199lb; Wang et al., 1992) and shape resonances (Braunstein\net al. , 1990) on ion distributions. The underlying dynamics of such rotationally resolved photoelectron spectra can clearly be expected to present new theoretical\nchallenges.", "date": "1995-07", "date_type": "published", "publisher": "John Wiley & Sons", "place_of_pub": "New York, NY", "pagerange": "281-329", "id_number": "CaltechAUTHORS:20151120-153304934", "isbn": "978-0471941583", "book_title": "High Resolution Laser Photoionization and Photoelectron Studies", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151120-153304934", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" } ] }, "contributors": { "items": [ { "id": "Powis-I", "name": { "family": "Powis", "given": "Ivan" } }, { "id": "Baer-T", "name": { "family": "Baer", "given": "Tomas" } }, { "id": "Ng-Cheuk-Yiu", "name": { "family": "Ng", "given": "Cheuk-Yiu" } } ] }, "resource_type": "book_section", "pub_year": "1995", "author_list": "Wang, Kwanghsi and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/yg0fz-e7d63", "eprint_id": 61271, "eprint_status": "archive", "datestamp": "2023-08-20 05:31:29", "lastmod": "2023-10-25 14:41:12", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Machado-L-E", "name": { "family": "Machado", "given": "Luiz E." } }, { "id": "Mu-Tao-Lee", "name": { "family": "Mu-Tao", "given": "Lee" } }, { "id": "Brescansin-L-M", "name": { "family": "Brescansin", "given": "Luiz M." } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "Marco A. P." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Elastic electron scattering by water molecules", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1995 IOP Publishing. \n\nReceived 4 January 1994, in final form 25 October 1994. \n\nThis research was supported by Brazilian Agencies Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq), Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo (FAPESP), FINEP-PADCT and the US National Science Foundation.", "abstract": "Elastic differential and momentum transfer cross sections are reported for electron scattering by H_2O at impact energies ranging from 4 to 50 eV. The iterative Schwinger variational method in the fixed-nuclei, static-exchange approximation is used to calculate the low partial wave scattering amplitudes and the higher partial wave contributions are included via closure using the Born approximation for a point-dipole. Comparison of our calculated cross sections with recent experimental and other theoretical results is encouraging.", "date": "1995-02-14", "date_type": "published", "publication": "Journal of Physics B: Atomic, Molecular and Optical Physics", "volume": "28", "number": "3", "publisher": "IOP", "pagerange": "467-475", "id_number": "CaltechAUTHORS:20151019-143014185", "issn": "0953-4075", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151019-143014185", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq)" }, { "agency": "Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo (FAPESP)" }, { "agency": "FINEP-PADCT" }, { "agency": "NSF" } ] }, "doi": "10.1088/0953-4075/28/3/017", "resource_type": "article", "pub_year": "1995", "author_list": "Machado, Luiz E.; Mu-Tao, Lee; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/hgh2z-r6c98", "eprint_id": 61274, "eprint_status": "archive", "datestamp": "2023-08-20 05:29:13", "lastmod": "2023-10-25 14:41:25", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Ion Distributions for Resonance-Enhanced Multiphoton Ionization of ClO", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1995 American Chemical Society. \n\nReceived: August 15, 1994. \n\nThis work was supported by grants from the National Science Foundation, Air Force Office of Scientific Research, and the Office of Health and Environmental Research of the U.S. Department of Energy. We also acknowledge use of the resources of the Jet Propulsion Laboratory/California Institute of Technology CRAY Y-MP2E/232 Supercomputer.", "abstract": "Results of theoretical studies of rotationally resolved photoelectron spectra for (2 + 1') resonance enhanced multiphoton ionization (REMPI) of the C ^2\u03a3^-, D ^2\u03a3^-, E ^2\u03a3^-, and F ^2\u03a3^- Rydberg states of ClO are presented. Cooper minima are predicted to occur in the electronic continua for photoionization of the D and F states and lead to unusual behavior in the ion rotational distributions. Strong partial wave I mixing is also predicted in the continua for the C and E states due to the nonspherical molecular ion potentials. These Cooper minima and l mixing make the associated photoionization dynamics quite nonatomiclike.", "date": "1995-02", "date_type": "published", "publication": "Journal of Physical Chemistry", "volume": "99", "number": "6", "publisher": "American Chemical Society", "pagerange": "1727-1732", "id_number": "CaltechAUTHORS:20151019-143015617", "issn": "0022-3654", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151019-143015617", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" } ] }, "other_numbering_system": { "items": [ { "id": "8971", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1021/j100006a014", "resource_type": "article", "pub_year": "1995", "author_list": "Wang, Kwanghsi and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/evc7x-z0h49", "eprint_id": 61273, "eprint_status": "archive", "datestamp": "2023-08-20 05:29:06", "lastmod": "2023-10-25 14:41:22", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Das-R", "name": { "family": "Das", "given": "Romith" } }, { "id": "Wu-Chuanyong", "name": { "family": "Wu", "given": "Chuanyong" } }, { "id": "Mihill-A-G", "name": { "family": "Mihill", "given": "A. G." } }, { "id": "Poliakoff-E-D", "name": { "family": "Poliakoff", "given": "E. D." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Photoion Alignment: Chemical Signatures 200 eV above Threshold", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1995 American Chemical Society. \n\nReceived: August 24, 1994; In Final Form: September 26, 1994. \n\nThe efforts of the CAMD staff are greatly appreciated and we are particularly indebted to Drs. Volker Saile, John Scott, and Eizi Morikawa for their support. E.D.P. acknowledges support from NSF (CHE-9315857) and the Louisiana LEQSF program. Work at the California Institute of Technology was supported by the Air Force Office of Scientific Research and the Office of Health and Environmental Research of the US. Department of Energy. We also acknowledge use of resources of the Jet Propulsion Laboratory/Caltech Cray Y-MP2E/232 supercomputer.", "abstract": "We present results of experiment and theory for the alignment of CO^+(B^2\u03a3^+) and N_2^+(B^2\u03a3^+_u) photoions over an extended energy range (0 \u2264 E_k \u2264 210 eV for CO and 0 \u2264 E_k \u2264 250 eV for N_2). The polarization of CO^+(B^2\u03a3^+ \u2192 X^2\u03a3^+) and N_2^+(B^2\u03a3^+ \u2192 X^2\u03a3^+_g) fluorescence is used to interpret the oscillator strength distributions for normally unresolved degenerate ionization channels. The results show the influence of a CO 4\u03c3 \u2192 k\u03c3 shape resonance clearly and agreement between theory and experiment is excellent. However, agreement between the calculated and measured values is less satisfactory for N_2. This behavior is somewhat surprising, as previous rotationally resolved fluorescence experiments have shown excellent agreement between theory and experiment. This comparison helps to illustrate the complementarity of alignment studies relative to alternative probes of ionization. For both N_2 and CO, the data indicate that the photoions retain significant alignment even at high energies. The results demonstrate that even well above threshold the spectral dependence of the alignment (i.e., polarization) is very sensitive to the molecular environment for photoejection. Such behavior provides useful insight into fundamental scattering phenomena in chemical physics.", "date": "1995-02", "date_type": "published", "publication": "Journal of Physical Chemistry", "volume": "99", "number": "6", "publisher": "American Chemical Society", "pagerange": "1741-1747", "id_number": "CaltechAUTHORS:20151019-143015119", "issn": "0022-3654", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151019-143015119", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-9315857" }, { "agency": "Louisiana LEQSF program" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" } ] }, "other_numbering_system": { "items": [ { "id": "8977", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1021/j100006a016", "resource_type": "article", "pub_year": "1995", "author_list": "Das, Romith; Wu, Chuanyong; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/zq4ap-c1e25", "eprint_id": 61272, "eprint_status": "archive", "datestamp": "2023-08-20 05:29:00", "lastmod": "2023-10-25 14:41:17", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Threshold Photoelectron Spectroscopy of the A ^2\u03a0 state of CO^+", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1995 American Chemical Society. \n\nReceived: August 15, 1994; In Final Form: October 31, 1994. \n\nWork at the California Institute of Technology was supported by grants from the Air Force Office of Scientific Research and the Office of Health and Environmental Research of the U.S. Department of Energy. We also acknowledge use of the resources of the Jet Propulsion Laboratory/California Institute of Technology CRAY Y-MP2E/232 supercomputer.", "abstract": "Results of calculations of single-photon pulsed-field ionization of the 1\u03c0 orbital of the X ^1\u03a3^+ (v\" = 0) ground state of CO leading to the A \u03a0 (v+ = 0-2) excited ionic state are reported. Agreement between the calculated\nand measured spectra is reasonable except for the A ^2\u03a0_(1/2) (v^+ = 0) level which shows strong autoionization at larger positive \u0394J transitions. Our studies show that the direct photoionization of the In orbital is very atomiclike.", "date": "1995-02", "date_type": "published", "publication": "Journal of Physical Chemistry", "volume": "99", "number": "6", "publisher": "American Chemical Society", "pagerange": "1643-1648", "id_number": "CaltechAUTHORS:20151019-143014466", "issn": "0022-3654", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151019-143014466", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" } ] }, "other_numbering_system": { "items": [ { "id": "8972", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1021/j100006a004", "resource_type": "article", "pub_year": "1995", "author_list": "Wang, Kwanghsi and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/gvtvx-aeq36", "eprint_id": 61268, "eprint_status": "archive", "datestamp": "2023-08-20 05:08:37", "lastmod": "2023-10-25 14:41:00", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "Pritchard-H", "name": { "family": "Pritchard", "given": "Howard" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Parallel computation of electron molecule collisions", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1995 IEEE. \n\nWe gratefully acknowledge support of this research by the National Science Foundation under the Grand Challenge project \"Parallel I/O Methodologies for I/O-Intensive Grand Challenge Applications,\" by the Air Force Office of Scientific Research, and by Sematech, Inc.\n\nPublished - 00414877.pdf
", "abstract": "The study of collisions between electrons and molecules is an old field, almost as old as the discovery of the electron itself. Yet it has never been a large field; indeed, if we confine our interest (as we do here) to low-energy collisions, only a handful of research groups, experimental or theoretical, are active throughout the world today. It might therefore be appropriate to begin with two questions: Why study such collisions at all? And why is so little research being done?", "date": "1995", "date_type": "published", "publication": "IEEE Computational Science and Engineering", "volume": "2", "number": "3", "publisher": "IEEE", "pagerange": "34-42", "id_number": "CaltechAUTHORS:20151019-143013266", "issn": "1070-9924", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151019-143013266", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Sematech, Inc." } ] }, "doi": "10.1109/99.414877", "primary_object": { "basename": "00414877.pdf", "url": "https://authors.library.caltech.edu/records/gvtvx-aeq36/files/00414877.pdf" }, "resource_type": "article", "pub_year": "1995", "author_list": "Winstead, Carl; Pritchard, Howard; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/3r94h-fkh42", "eprint_id": 62320, "eprint_status": "archive", "datestamp": "2023-08-20 05:08:59", "lastmod": "2024-01-13 16:28:32", "type": "book_section", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Studies of Electron-Molecule Collisions on Massively Parallel Computers", "ispublished": "unpub", "full_text_status": "restricted", "note": "\u00a9 1995 by World Scientific Publishing Co. \n\nWe wish to acknowledge the contributions of our collaborators, Paul Hipes, Howard Pritchard, Qiyan Sun and Marco Lima, to the work presented here. We also wish to thank Paul Messina and the staff of the Caltech Concurrent\nSupercomputing Facility for providing the excellent working environment in which our program development and calculations have been done. Financial support by the National Science Foundation, by the IBM-Caltech Cooperative Agreement, by the Air Force Office of Scientific Research, and by the Strategic Defense Initiative Organization through the Army Research Office is gratefully acknowledged.", "abstract": "Electron- molecule collisions occur in a wide variety of contexts. The essential ingredients are physical conditions that permit the presence of molecules - which have dissociation energies on the order of a few electron volts or eV (1 eV = 11,600 K) - and that simultaneously permit the presence of free electrons. If these electrons are produced by ionization of neutral matter, their generation requires on the order of 5-15 eV of energy, enough to dissociate most molecules. Thus systems in which electron- molecule collisions are important are generally far from thermal equilibrium.", "date": "1995", "date_type": "published", "publisher": "World Scientific Publishing", "place_of_pub": "River Edge, NJ", "pagerange": "1375-1462", "id_number": "CaltechAUTHORS:20151123-094423742", "isbn": "9810229887", "book_title": "Modern Electronic Structure Theory", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151123-094423742", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "IBM-Caltech Cooperative Agreement" }, { "agency": "Air Force Office of Scientific Research" }, { "agency": "Army Research Office" } ] }, "contributors": { "items": [ { "id": "Yarkony-D-R", "name": { "family": "Yarkony", "given": "David R." } } ] }, "doi": "10.1142/9789812832115_0011", "resource_type": "book_section", "pub_year": "1995", "author_list": "Winstead, Carl and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/s3p94-e5489", "eprint_id": 61275, "eprint_status": "archive", "datestamp": "2023-08-20 05:00:15", "lastmod": "2023-10-25 14:41:31", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Westphal-C", "name": { "family": "Westphal", "given": "C." } }, { "id": "Fegel-F", "name": { "family": "Fegel", "given": "F." } }, { "id": "Bansmann-J", "name": { "family": "Bansmann", "given": "J." } }, { "id": "Getzlaff-M", "name": { "family": "Getzlaff", "given": "M." } }, { "id": "Sch\u00f6nhense-G", "name": { "family": "Sch\u00f6nhense", "given": "G." } }, { "id": "Stephens-J-A", "name": { "family": "Stephens", "given": "J. A." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Orientation and substrate interaction of adsorbed CO and NO molecules probed by circular dichroism in the angular distribution of photoelectrons", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1994 American Physical Society. \n\n(Received 14 February 1994) \n\nThe authors wish to thank the staff of BESSY for excellent support and gratefully acknowledge financial support by the Bundesministerium f\u00fcr Forschung und Technologie (BMFT 05 431 AXB 6). They also thank Dr. A. P. Kaduwela for a critical reading of the manuscript.\n\nPublished - PhysRevB.50.17534.pdf
", "abstract": "The sensitivity and utility of circular dichroism in the angular distribution of photoelectrons (CDAD) as a probe of molecular orientation is demonstrated for adsorbed CO and NO molecules. A comparison between measured CDAD spectra and calculated values for spatially oriented CO and NiCO clearly confirms the well-known perpendicular adsorption for CO on Ni(100), whereas for CO adsorbed on Fe(100) a tilted adsorption geometry was found. For NO/Ni(100) and for NO on the oxygen-preadsorbed Ni(100) surface, an average tilt angle of \u03b1=40\u00b110\u00b0 was observed. In the case of the oxygen-preadsorbed Ni(100) surface, a higher fraction of NO molecules was found to be in a tilted orientation than on the clean surface.", "date": "1994-12-15", "date_type": "published", "publication": "Physical Review B", "volume": "50", "number": "23", "publisher": "American Physical Society", "pagerange": "17534-17539", "id_number": "CaltechAUTHORS:20151019-143015866", "issn": "0163-1829", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151019-143015866", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Bundesministerium f\u00fcr Forschung und Technologie (BMFT)", "grant_number": "BMFT 05 431 AXB 6" } ] }, "doi": "10.1103/PhysRevB.50.17534", "primary_object": { "basename": "PhysRevB.50.17534.pdf", "url": "https://authors.library.caltech.edu/records/s3p94-e5489/files/PhysRevB.50.17534.pdf" }, "resource_type": "article", "pub_year": "1994", "author_list": "Westphal, C.; Fegel, F.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/c9g0z-v3397", "eprint_id": 61276, "eprint_status": "archive", "datestamp": "2023-08-20 04:42:16", "lastmod": "2023-10-25 14:41:34", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Das-R", "name": { "family": "Das", "given": "Romith" } }, { "id": "Wu-Chuanyong", "name": { "family": "Wu", "given": "Chuanyong" } }, { "id": "Mihill-A-G", "name": { "family": "Mihill", "given": "A. G." } }, { "id": "Poliakoff-E-D", "name": { "family": "Poliakoff", "given": "E. D." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Alignment of photoions far from threshold", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1994 AIP Publishing LLC. \n\n(Received 3 June 1994; accepted 12 July 1994) \n\nThe efforts of the CAMD staff are greatly appreciated, and we are particularly indebted to Dr. Volker Saile, Dr. John Scott, and Dr. Eizi Morikawa for their support with the plane grating monochromator. E.D.P. also acknowledges support from NSF (Grant No. CHE-9315857) and the Louisiana LEQSF program. Work at the California Institute of Technology was supported by grants from the Air Force Office of Scientific Research and the Office of Health and Environmental Research of the U.S. Department of Energy. We also acknowledge use of resources of the Jet Propulsion Laboratory/Caltech CRAY Y-MP2E/232 Supercomputer.\n\nPublished - 1.468408.pdf
", "abstract": "We present results of measurements and calculations of the alignment for CO^+(B\u2009^2\u03a3^+) photoions over an extended energy range (0 \u2264 E_k \u2264 210 eV). The polarization of CO^+(B ^2\u03a3^+\u2192 X\u2009^2\u03a3^+) fluorescence indicates that the photoions retain significant alignment even at high energies. Agreement between the measured and calculated polarization of the fluorescence is excellent.", "date": "1994-09-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "101", "number": "6", "publisher": "American Institute of Physics", "pagerange": "5402-5405", "id_number": "CaltechAUTHORS:20151019-143016333", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151019-143016333", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-9315857" }, { "agency": "Louisiana LEQSF program" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" } ] }, "other_numbering_system": { "items": [ { "id": "8946", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.468408", "primary_object": { "basename": "1.468408.pdf", "url": "https://authors.library.caltech.edu/records/c9g0z-v3397/files/1.468408.pdf" }, "resource_type": "article", "pub_year": "1994", "author_list": "Das, Romith; Wu, Chuanyong; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/1tqdb-h8644", "eprint_id": 61277, "eprint_status": "archive", "datestamp": "2023-08-20 04:22:46", "lastmod": "2023-10-25 14:41:37", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Zhu-Y-F", "name": { "family": "Zhu", "given": "Y.-F." } }, { "id": "Grant-E-R", "name": { "family": "Grant", "given": "E. R." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Lefebvre-Brion-H", "name": { "family": "Lefebvre-Brion", "given": "H." } } ] }, "title": "Spin\u2013orbit autoionization and intensities in the double-resonant delayed pulsed-field threshold photoionization of HCl", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1994 American Institute of Physics. \n\n(Received 16 November 1993; accepted 28 February 1994) \n\nWork at Purdue was supported by the National Science Foundation and CNRS (NSF Grant Nos. CHE-9307131 and INT-9216810). Work at California Institute of Technology was supported by grants from the Air Force Office of Scientific Research and the Office of Health and Environmental Research of the U.S. Department of Energy. V.M. and K.W. also acknowledge use of resources of the Jet Propulsion Laboratory/California Institute of Technology CRAY Y-MP2E/232 Supercomputer.\n\nPublished - 1.466717.pdf
", "abstract": "State\u2010selected delayed pulsed\u2010field threshold photoionizationspectra of HCl and DCl are recorded in double\u2010resonant transitions through the F ^1\u0394, E ^1\u03a3^+, and g ^3\u03a3^\u2212 states of the 4p\u03c0 Rydberg configuration. Comparison of observed rotational line strengths with calculated spectra, as well as with available time\u2010of\u2010flight photoelectron spectra, provides useful insight on the influence of spin\u2013orbit and rotational autoionization on delayed pulsed\u2010field threshold photoionization of HCl. Spin\u2013orbit and rotational autoionization are seen to dramatically reduce the ion rotational intensity associated with the upper spin\u2013orbit level of the ion.", "date": "1994-06-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "100", "number": "12", "publisher": "American Institute of Physics", "pagerange": "8633-8640", "id_number": "CaltechAUTHORS:20151019-143016610", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151019-143016610", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-9307131" }, { "agency": "NSF", "grant_number": "INT-9216810" }, { "agency": "Centre National de la Recherche Scientifique (CNRS)" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" } ] }, "doi": "10.1063/1.466717", "primary_object": { "basename": "1.466717.pdf", "url": "https://authors.library.caltech.edu/records/1tqdb-h8644/files/1.466717.pdf" }, "resource_type": "article", "pub_year": "1994", "author_list": "Zhu, Y.-F.; Grant, E. R.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/brw83-bzz16", "eprint_id": 61278, "eprint_status": "archive", "datestamp": "2023-08-20 04:09:03", "lastmod": "2023-10-25 14:41:40", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wiedmann-R-T", "name": { "family": "Wiedmann", "given": "Ralph T." } }, { "id": "White-M-G", "name": { "family": "White", "given": "Michael G." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Rotationally resolved photoionization of polyatomic hydrides: CH_3, H_2O, H_2S, H_2CO", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1994 American Institute of Physics. \n\n(Received 19 November 1993; accepted 23 December 1993) \n\nWork at the California Institute of Technology was supported by grants from the Air Force Office of Scientific Research and the Office of Health and Environmental Research of the U.S. Department of Energy. We also acknowledge use of resources of the Jet Propulsion Laboratory/Caltech CRAY Y-MP2E/232 Supercomputer. Work at Brookhaven National Laboratory was supported under Contract No. DE-AC02-76CH00016 with the U.S. Department of Energy and by its Division of Chemical Sciences, Office of Basic Energy Sciences.\n\nPublished - 1.466264.pdf
", "abstract": "Combined theoretical and experimental studies of rotationally resolved photoelectron spectra for single\u2010photon ionization of the outermost valence orbitals of H_2O, H_2S, H_2CO, and CH_3 are reported. Agreement between calculated and measured spectra is very encouraging. Both show that photoionization dynamics is very molecular in origin for H_2O, H_2S, and H_2CO but quite atomiclike for CH_3. Parity selection rules and the angular momentum composition of the photoelectron are used to illustrate the dynamical aspects of photoionization of polyatomics as molecular symmetry changes in a group of structurally related systems.", "date": "1994-04-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "100", "number": "7", "publisher": "American Institute of Physics", "pagerange": "4738-4746", "id_number": "CaltechAUTHORS:20151019-143016881", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151019-143016881", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-AC02-76CH00016" } ] }, "other_numbering_system": { "items": [ { "id": "8888", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.466264", "primary_object": { "basename": "1.466264.pdf", "url": "https://authors.library.caltech.edu/records/brw83-bzz16/files/1.466264.pdf" }, "resource_type": "article", "pub_year": "1994", "author_list": "Wiedmann, Ralph T.; White, Michael G.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/kq6ab-48j47", "eprint_id": 61279, "eprint_status": "archive", "datestamp": "2023-08-20 04:05:22", "lastmod": "2023-10-25 14:41:43", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "Lee-M-T", "name": { "family": "Lee", "given": "M.-T." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Widemann-R-T", "name": { "family": "Wiedmann", "given": "Ralph T." } }, { "id": "White-M-G", "name": { "family": "White", "given": "Michael G." } } ] }, "title": "Rotationally resolved threshold photoelectron spectroscopy of H_2O and H_2S", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1994 Elsevier. \n\nReceived 30 November 1993; in final form 11 January 1994. \n\nWork at the California Institute of Technology was supported by grants from the National Science Foundation, Air Force Office of Scientific Research, and the Office of Health and Environmental Research of the US Department of Energy. We also acknowledge use of resources of the Jet Propulsion Laboratory/Caltech CRAY Y-MP2E/116 Supercomputer. One of us (MTL) thanks the Conselho National de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq, Brasil) for financial support. Work at Brookhaven National Laboratory was supported under Contract No. DE-AC02-76CH00016 with the US Department of Energy and by its Division of Chemical Sciences, Office of Basic Energy Sciences.", "abstract": "We report both measured and calculated rotationally resolved threshold photoelectron spectra for single-photon coherent VUV ionization of the X ^1A_1 ground state of jet-cooled H_2O and H_2S. Agreement between the calculated and measured spectra is very encouraging. Both the H_2O and H_2S spectra show type a transitions which arise from odd angular momentum components of the photoelectron matrix element and are quite molecular in origin. These type a transitions, however, are much weaker in H_2S due to its more atomiclike character.", "date": "1994-03-18", "date_type": "published", "publication": "Chemical Physics Letters", "volume": "219", "number": "5-6", "publisher": "Elsevier", "pagerange": "397-404", "id_number": "CaltechAUTHORS:20151019-143017414", "issn": "0009-2614", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151019-143017414", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-AC02-76CH00016" }, { "agency": "Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq)" } ] }, "other_numbering_system": { "items": [ { "id": "8897", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1016/0009-2614(94)00118-9", "resource_type": "article", "pub_year": "1994", "author_list": "Wang, Kwanghsi; Lee, M.-T.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/rveer-ekj49", "eprint_id": 62156, "eprint_status": "archive", "datestamp": "2023-08-20 03:53:22", "lastmod": "2023-10-25 16:54:39", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Rudolph-H", "name": { "family": "Rudolph", "given": "H." } } ] }, "title": "Rotationally resolved photoelectron spectra in (2 + 1) resonance-enhanced multiphoton ionization of NO via the C ^2\u03a0 Rydberg state", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1994 Elsevier Science B.V. \n\nReceived 25 October 1993. \n\nThis work was supported by grants from the Air Force Office of Scientific Research and the Office of Health and Environmental Research of the US Department of Energy. We acknowledge use of resources of the Jet Propulsion Laboratory/California Institute of Technology CRAY Y-MP2E/232 Supercomputer.", "abstract": "Results of theoretical studies of rotational branching ratios and photoelectron angular distributions for (2 + 1) resonance-enhanced multiphonon ionization (REMPI) of NO via the Q_(21)(13.5) branch of the C ^2\u03a0(3p\u03c0) Rydberg state are reported and compared with recent measurements. Both calculated and measured spectra reveal that the \u0394N=\u00b12 peaks (ee line), which are very weak for the laser polarization parallel to the direction of photoelectron detection, have about 1/4 the intensity of the main \u0394N=0 peak when the laser polarizaiton is rotated by 90\u00b0. This dependence on laser polarization is due to strong inteference among partial wave components of the photoelectron matrix element. This behavior is very evident in the photoelectron angular distribution. In addition, a Cooper minimum is predicted in the d wave of the 3p\u03c0\u2192K\u03b4 ionization channel.", "date": "1994-01-28", "date_type": "published", "publication": "Chemical Physics Letters", "volume": "217", "number": "5-6", "publisher": "Elsevier", "pagerange": "490-496", "id_number": "CaltechAUTHORS:20151117-103504268", "issn": "0009-2614", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151117-103504268", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" } ] }, "other_numbering_system": { "items": [ { "id": "8884", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1016/0009-2614(93)E1440-R", "resource_type": "article", "pub_year": "1994", "author_list": "Wang, Kwanghsi; McKoy, V.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/mzty6-6vw92", "eprint_id": 62027, "eprint_status": "archive", "datestamp": "2023-08-20 03:52:18", "lastmod": "2023-10-25 16:43:59", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "Stephens-J-A", "name": { "family": "Stephens", "given": "J. A." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Studies of photoionization dynamics of methylidyne, imidogen, and hydroxyl radicals at near-threshold photoelectron kinetic energies", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1994 American Chemical Society. \n\nReceived: August 5, 1993; In Final Form: October 20, 1993. \n\nThis work was supported by grants from the Air Force Office of Scientific Research and the Office of Health and Environmental Research of the U.S. Department of Energy. We acknowledge the use of resources of the Jet Propulsion Laboratory/California Institute Technology CRAY Y-MP2E/116 Supercomputer", "abstract": "We discuss results of theoretical studies of rotationally resolved photoelectron spectra of the CH, NH, and OH radicals, including predictions of zero-kinetic-energy (ZEKE) spectra for molecular ions produced via resonance enhanced multiphoton ionization. The influence of dynamical features such as Cooper minima, orbital evolution, and 1 mixing are examined for photoionization of the 3\u03c3 Rydberg orbital in these radicals. We also make specific predictions for the photoelectron spectra for each molecule within the context of current experimental capabilities.", "date": "1994-01-15", "date_type": "published", "publication": "Journal of Physical Chemistry", "volume": "98", "number": "2", "publisher": "American Chemical Society", "pagerange": "460-466", "id_number": "CaltechAUTHORS:20151110-111102505", "issn": "0022-3654", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151110-111102505", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" } ] }, "other_numbering_system": { "items": [ { "id": "8836", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1021/j100053a019", "resource_type": "article", "pub_year": "1994", "author_list": "Wang, Kwanghsi; Stephens, J. A.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/veys5-14706", "eprint_id": 61280, "eprint_status": "archive", "datestamp": "2023-08-20 03:51:26", "lastmod": "2023-10-25 14:41:48", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Choi-Heung-Cheun", "name": { "family": "Choi", "given": "Heung Cheun" } }, { "id": "Rao-R-M", "name": { "family": "Rao", "given": "R. M." } }, { "id": "Mihill-A-G", "name": { "family": "Mihill", "given": "A. G." } }, { "id": "Kakar-S", "name": { "family": "Kakar", "given": "Sandeep" } }, { "id": "Poliakoff-E-D", "name": { "family": "Poliakoff", "given": "E. D." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Energy dependence of photoion rotational distributions of N_2 and CO", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1994 American Physical Society. \n\n(Received 2 September 1993) \n\nThe efforts of the CAMD staff are greatly appreciated, and we are particularly indebted to Dr. Volker Saile, Dr. John Scott, and Dr. Eizi Morikawa for their support with the plane grating monochromator. We also acknowledge support from NSF (CHE-9315857) and the Louisiana LEQSF program. Work at California Institute of Technology was supported by grants from the Air Force Office of Scientific Research and the Office of Health and Environmental Research of the U.S. Department of Energy. We also acknowledge the use of resources of the Jet Propulsion Laboratory/California Institute of Technology CRAY Y-MP2E/232 supercomputer.\n\nPublished - PhysRevLett.72.44.pdf
", "abstract": "We present the first measurements of rotational distributions for photoionization over extended energy ranges [0 \u2264 E_k \u2264 200 eV for N_2 (2\u03c3^(-1)_u) and of 3 \u2264 E_k \u2264 125 eV for CO (4\u03c3^(\u22121))]. The N_2 and CO results show a strikingly unusual and different energy dependence. Although differences are expected due to the absence of a center of symmetry in CO, detailed calculations reveal that this behavior arises from the presence of Cooper minima in the photoelectron continuum (k\u03c3_g) in the case of N_2 and from an f-wave shape resonance for 4\u03c3^(\u22121) photoionization in CO.", "date": "1994-01-03", "date_type": "published", "publication": "Physical Review Letters", "volume": "72", "number": "1", "publisher": "American Physical Society", "pagerange": "44-47", "id_number": "CaltechAUTHORS:20151019-143017830", "issn": "0031-9007", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151019-143017830", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-9315857" }, { "agency": "Louisiana LEQSF program" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" } ] }, "doi": "10.1103/PhysRevLett.72.44", "primary_object": { "basename": "PhysRevLett.72.44.pdf", "url": "https://authors.library.caltech.edu/records/veys5-14706/files/PhysRevLett.72.44.pdf" }, "resource_type": "article", "pub_year": "1994", "author_list": "Choi, Heung Cheun; Rao, R. M.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/96p03-13q61", "eprint_id": 61282, "eprint_status": "archive", "datestamp": "2023-08-20 03:08:08", "lastmod": "2023-10-25 14:41:54", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Ying-J-F", "name": { "family": "Ying", "given": "J. F." } }, { "id": "Mathers-C-P", "name": { "family": "Mathers", "given": "C. P." } }, { "id": "Leung-K-T", "name": { "family": "Leung", "given": "K. T." } }, { "id": "Pritchard-H-P", "name": { "family": "Pritchard", "given": "H. P." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Observation of a \"new\" quadrupole transition at 7.7 eV in CF_3Cl by momentum-transfer-resolved electron energy loss spectroscopy", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1993 Elsevier. \n\nReceived 28 June 1993; in final form 9 July 1993. \n\nThis work was supported by the Natural Sciences and Engineering Research Council of Canada, and in part by the Canadian Network of Centres of Excellence in Molecular and Interfacial Dynamics. Work at Caltech was supported by the US National Science Foundation.", "abstract": "A \"new\" non-dipole electronic transition at 7.7 eV in CF_3Cl has been observed using momentum-transfer-resolved electron energy loss spectroscopy at 2.5 keV impact energy. The generalized oscillator strength (GOS) of this transition has been determined and found to have a shape characteristic of a quadrupole transition with a maximum at \u22481 au of momentum transfer. Using the results from an ab initio GOS calculation and a single-excitation configuration interaction calculation, we show that this transition corresponds to the ^1E \u2190 ^1A_1 (LUMO \u2190 HOMO) transition with a very small computed dipole transition moment. In particular, this transition is related to an electronic transition from a non-bonding Cl 3p orbital (HOMO) to an antibonding p-\u03c3* C-Cl orbital (LUMO). The nature of the orbitals involved in the transition, together with its small calculated dipole transition moment, strongly suggests that this transition is dominated by quadrupole interaction. The calculated potential energy diagram along the C-Cl bond direction also shows that a vertical transition from the ^1A_1 ground-state potential energy curve accesses the repulsive region of the ^1E excited-state curve, suggesting that this quadrupole transition may lead to dissociation of the C-Cl bond.", "date": "1993-09-10", "date_type": "published", "publication": "Chemical Physics Letters", "volume": "212", "number": "3-4", "publisher": "Elsevier", "pagerange": "289-297", "id_number": "CaltechAUTHORS:20151019-143018624", "issn": "0009-2614", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151019-143018624", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Natural Sciences and Engineering Research Council of Canada (NSERC)" }, { "agency": "Canadian Centres of Excellence in Molecular and Interfacial Dynamics" }, { "agency": "NSF" } ] }, "doi": "10.1016/0009-2614(93)89328-F", "resource_type": "article", "pub_year": "1993", "author_list": "Ying, J. F.; Mathers, C. P.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/pxks0-fz650", "eprint_id": 62021, "eprint_status": "archive", "datestamp": "2023-08-20 03:07:01", "lastmod": "2023-10-25 16:43:38", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Kong-W", "name": { "family": "Kong", "given": "W." } }, { "id": "Rodgers-D", "name": { "family": "Rodgers", "given": "D." } }, { "id": "Hepburn-J-W", "name": { "family": "Hepburn", "given": "J. W." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Pulsed-field ionization threshold photoelectron spectroscopy with coherent extreme ultraviolet radiation: A comparison of CO and N_2", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1993 American Institute of Physics. \n\n(Received 10 March 1993; accepted 10 May 1993) \n\nThe experimental work done at Waterloo was supported by NSERC (Canada) and the Federal Networks of Centers of Excellence program, administered by NSERC. W. K. wishes to thank NSERC for a graduate scholarship. Work at the California Institute of Technology was supported by grants from the National Science Foundation, Air Force Office of Scientific Research, and the Office of Health and Environmental Research of the U. S. Department of Energy. We also acknowledge use of the resources of the Jet Propulsion Laboratory/California Institute of Technology CRAY Y-MP2E/116 supercomputer.\n\nPublished - 1.465176.pdf
", "abstract": "Single\u2010photon zero\u2010kinetic\u2010energy pulsed\u2010field\u2010ionization spectra have been measured for the v^+=0 and 1 levels of CO^+ (X\u2009 ^2\u03a3^+) and the v^+=0 level of N_2^+ (X\u2009 ^2\u03a3_g^+) by coherent XUV radiation. In spite of similarities in the electronic structure of CO and N_2, the measured ion spectra show dramatically different intensities for the Q branches. These threshold spectra are interpreted on the basis of ab initio calculations of the ion rotational distributions. Agreement between the calculated and measured spectra is very encouraging. Improved values for the ionization potentials of CO (113\u2009025.6 and 115\u2009211.2\u00b11.5 cm^(\u22121) for v^+=0 and 1, respectively) are reported and the unusual dynamics favoring \u0394N<0 transitions are discussed. The CO spectra show quite different behavior for the \u0394N<0 transitions for v^+=0 and v^+=1 bands, which is interpreted in terms of the relative importance of rotational autoionization in the two bands.", "date": "1993-09-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "99", "number": "5", "publisher": "American Institute of Physics", "pagerange": "3159-3165", "id_number": "CaltechAUTHORS:20151110-100816686", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151110-100816686", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Natural Sciences and Engineering Research Council of Canada (NSERC)" }, { "agency": "NSF" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" } ] }, "other_numbering_system": { "items": [ { "id": "8747", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.465176", "primary_object": { "basename": "1.465176.pdf", "url": "https://authors.library.caltech.edu/records/pxks0-fz650/files/1.465176.pdf" }, "resource_type": "article", "pub_year": "1993", "author_list": "Kong, W.; Rodgers, D.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/5zq1k-k4s41", "eprint_id": 61284, "eprint_status": "archive", "datestamp": "2023-08-20 03:05:22", "lastmod": "2023-10-25 14:42:07", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "Stephens-J-A", "name": { "family": "Stephens", "given": "J. A." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Rotationally state-selective photoionization dynamics of molecules at near-threshold photoelectron energies", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1993 American Chemical Society. \n\nReceived: May 12, 1993; In Final Form: July 12, 1993. \n\nThis work was supported by grants from the National Science Foundation, Air Force Office of Scientific Research, and the Office of Health and Environmental Research of the US. Department of Energy. We also acknowledge use of the resources of the Jet Propulsion Laboratory/California Institute of Technology CRAY Y-MP2E/116 Supercomputer.", "abstract": "Rotationally resolved photoelectron spectra can provide significant insight into the underlying dynamics of molecular photoionization. Recent advances in experimental techniques now make it possible to readily achieve rotational resolution in molecular photoelectron spectra. Here we discuss results of our recent theoretical studies of rotationally resolved photoelectron spectra at low and very near-threshold energies for molecules such as HBr, NH, OH, NO, CO, H2_O, and H_2S. These studies serve to reveal the rich dynamics of quantum-state specific studies of molecular photoionization and, where possible, provide a robust description of key spectral features of interest in related experimental studies.", "date": "1993-09", "date_type": "published", "publication": "Journal of Physical Chemistry", "volume": "97", "number": "39", "publisher": "American Chemical Society", "pagerange": "9874-9881", "id_number": "CaltechAUTHORS:20151019-143019254", "issn": "0022-3654", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151019-143019254", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" } ] }, "other_numbering_system": { "items": [ { "id": "8770", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1021/j100141a002", "resource_type": "article", "pub_year": "1993", "author_list": "Wang, Kwanghsi; Stephens, J. A.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/13qw0-bqa07", "eprint_id": 62314, "eprint_status": "archive", "datestamp": "2023-08-20 03:05:29", "lastmod": "2023-10-25 17:02:55", "type": "book_section", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Studies of Electron-Molecule Collisions on Massively Parallel Computers", "ispublished": "unpub", "full_text_status": "restricted", "note": "\u00a9 1994 World Scientific. \n\nWe wish to acknowledge the contributions of our collaborators, Paul Ripes, Qiyan Sun, and Marco Lima, to the work presented here. We also\u00b7 wish to thank Paul Messina and the staff of the Caltech Concurrent Supercomputing Facility for providing the excellent environment in which our program development and calculations have been done. Financial support by the National Science Foundation, the IBM - Caltech Cooperative Agreement, and the Air Force Office of Scientific\nResearch is gratefully acknowledged.", "abstract": "Electron-molecule collisions, particularly those leading to dissociation of molecules and hence to production of chemically reactive fragments, play an important role in the modelling of plasmas used in materials processing.\nThe available data base of the cross sections needed in modelling such plasmas is quite fragmentary. In fact, the lack of an adequate data base of relevant cross sections for calculating plasma properties is one of the major\nobstacles to improved modelling and simulation of plasma processes. In this presentation we review the progress we have made in exploiting the high-performance computing provided by the Intel Delta System to obtain\nquantitatively useful estimates of these electron impact cross sections.", "date": "1993-09", "date_type": "published", "publisher": "World Scientific", "place_of_pub": "Singapore", "pagerange": "154-175", "id_number": "CaltechAUTHORS:20151123-072148061", "isbn": "9789810217402", "book_title": "High Performance Computing and its Applications in the Physical Sciences", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151123-072148061", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "IBM Corp." }, { "agency": "Air Force Office of Scientific Research (AFOSR)" } ] }, "contributors": { "items": [ { "id": "Browne-D-A", "name": { "family": "Browne", "given": "Dana A." } } ] }, "resource_type": "book_section", "pub_year": "1993", "author_list": "Winstead, Carl and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/mtydp-get57", "eprint_id": 61283, "eprint_status": "archive", "datestamp": "2023-08-20 02:55:43", "lastmod": "2023-10-25 14:41:59", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Ruf-M-W", "name": { "family": "Ruf", "given": "M.-W." } }, { "id": "Yencha-A-J", "name": { "family": "Yencha", "given": "A. J." } }, { "id": "Hotop-H", "name": { "family": "Hotop", "given": "H." } } ] }, "title": "Rotational analysis of the He I photoelectron spectrum of HF", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1993 Elsevier. \n\n(First received 15 September 1992; in final form 18 January 1993) \n\nWork at the California Institute of Technology was supported by grants from the National Science Foundation, Air Force Office of Scientific Research, and the Office of Health and Environmental Research of the US. Department of Energy. We also acknowledge use of resources of the Jet Propulsion Laboratory/Caltech CRAY Y-MP2E/116 Supercomputer. The work at Kaiserslautern was supported by the Deutsche Forschungsgemeinschaft through Sonderforschungsbereich 91. AJY thanks the Fachbereich Physik of the Universit\u00e4t Kaiserslautern and the SFB 91 for their hospitality and support. We gratefully acknowledge A. Mank and colleagues for sharing with us their new results on threshold photoionization of HF prior to publication.", "abstract": "Combined theoretical and experimental studies of He I photoelectron spectra for photoionization of the X^1\u03a3^+ (v\u2033 = 0) ground state HF leading to the X^2\u03a0 (v^+ = 0\u20132) and A ^2\u03a3^+ (v^+ = 0\u20133) ionic states, including detailed analyses of the rotational bandshapes, are reported. Agreement between the measured bandshapes and the calculated spectra, convoluted with the experimental resolution function (22 meV FWHM), is excellent. Ionization potentials of 16.046(1) eV and 19.116(2) eV are obtained for formation of the X and A ionic states, respectively. The vibrational spacings, deduced from the measured data by careful bandshape analysis, are in very good agreement with spectroscopic values.", "date": "1993-07-01", "date_type": "published", "publication": "Journal of Electron Spectroscopy and Related Phenomena", "volume": "63", "number": "1", "publisher": "Elsevier", "pagerange": "11-30", "id_number": "CaltechAUTHORS:20151019-143018933", "issn": "0368-2048", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151019-143018933", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" }, { "agency": "Deutsche Forschungsgemeinschaft (DFG)", "grant_number": "SFB 91" } ] }, "other_numbering_system": { "items": [ { "id": "8711", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1016/0368-2048(93)85011-9", "resource_type": "article", "pub_year": "1993", "author_list": "Wang, Kwanghsi; McKoy, V.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/7b4s4-gem78", "eprint_id": 61675, "eprint_status": "archive", "datestamp": "2023-08-20 02:44:00", "lastmod": "2023-10-25 15:39:12", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wiedmann-R-T", "name": { "family": "Wiedmann", "given": "Ralph T." } }, { "id": "White-M-G", "name": { "family": "White", "given": "Michael G." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Single-photon threshold photoionization of NO", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1993 American Institute of Physics. \n\n(Received 18 December 1992; accepted 3 February 1993) \n\nWork at Brookhaven National Laboratory was supported under Contract No. DE-AC02-76CH00016 with the U.S. Department of Energy and by its Division of Chemical Sciences, Office of Basic Energy Sciences. Work at the California Institute of Technology was supported by grants from the National Science Foundation, Air Force Office of Scientific Research, and the Office of Health and Environmental Research of the U.S. Department of Energy. We also acknowledge use of resources of the Jet Propulsion Laboratory/California Institute of Technology Y-MP2E/116 Supercomputer.\n\nPublished - 1.464575.pdf
", "abstract": "Single\u2010photon threshold photoionization spectra for jet\u2010cooled NO have been measured for the v^+=0 and 1 vibrational levels of the X ^1\u03a3^+ ground state of NO^+. The NO^+ rotational state distribution for the v^+=0 level is shown to be perturbed by nearby autoionizing levels, whereas the v^+=1 level exhibits a cation rotational distribution which is in near quantitative agreement with calculated spectra near threshold. Only small changes in total angular momentum are observed (\u2016\u0394J\u2016=\u2016J^+ \u2212 J'\u2016\u22645/2) even though a wide range of photoelectron angular momenta (l=0\u20133) are predicted to contribute to the near\u2010threshold photoelectron continua. The present results are also discussed in light of recently published two\u2010photon threshold photoionization spectra of NO which exhibit nearly identical NO^+ rotational state distributions.", "date": "1993-05-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "98", "number": "10", "publisher": "American Institute of Physics", "pagerange": "7673-7679", "id_number": "CaltechAUTHORS:20151028-114740043", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114740043", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Department of Energy (DOE)", "grant_number": "DE-AC02-76CH00016" }, { "agency": "NSF" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" } ] }, "other_numbering_system": { "items": [ { "id": "8771", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.464575", "primary_object": { "basename": "1.464575.pdf", "url": "https://authors.library.caltech.edu/records/7b4s4-gem78/files/1.464575.pdf" }, "resource_type": "article", "pub_year": "1993", "author_list": "Wiedmann, Ralph T.; White, Michael G.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/n9pe4-d4804", "eprint_id": 62369, "eprint_status": "archive", "datestamp": "2023-08-20 02:41:09", "lastmod": "2024-01-13 16:28:36", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wang-K", "name": { "family": "Wang", "given": "K." } }, { "id": "Stephens-J", "name": { "family": "Stephens", "given": "J." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Ion rotational distributions at near-threshold photoelectron energies", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1993 AMS Press. \n\nThis research was supported by grants from the National Science Foundation, Air Force Office of Scientific Research and the Office of Health and Environmental Research of the U. S. Department of Energy. We also acknowledge use of the resources of the Jet Propulsion Laboratory /California Institute of Technology CRAY Y-MP2E/116 Supercomputer.", "abstract": "Rotationally resolved photoelectron spectra and their associated photoelectron angular\ndistributions can clearly provide much insight into the dynamics of molecular photoionization,\none of the simplest of molecular fragmentation processes. These spectra are an\nobvious signature of the exchanges of energy and angular momentum between the photoelectron\nand molecular ion. Unfortunately, with the exception of hydrogen [1,2] and\nionization from higher rotational levels of lighter systems such as NO [3,4], OH [5], and\nNH [6], rotational resolution in photoelectron spectra has generally been beyond the reach\nof the techniques of conventional photoelectron spectroscopy. With the recent development\nof zero-kinetic-energy (ZEKE) photoelectron spectroscopy based on pulsed-field ionization\n(PFJ) of very high Rydberg levels, however, it is now possible to exploit the narrow bandwidth\nof laser radiation to achieve rotational resolution in molecular ion spectra [7]. The\nunprecedented resolution of this technique has led to a surge of experimental activity in\nmolecular photoelectron spectroscopy. The underlying dynamics of such threshold photoelectron\nspectra. can be expected to be rich in content and to present new theoretical\nchallenges. Furthermore, laser-induced fluorescence (LIF) studies provide higher resolution\nthan energy-resolved photoelectron measurements and may allow, for example, monitoring\nthe populations of A components of ion rotational levels [8].", "date": "1993-05-01", "date_type": "published", "publication": "Studies of vacuum ultraviolet and X-Ray processes", "volume": "1", "publisher": "AMS Press", "pagerange": "112-115", "id_number": "CaltechAUTHORS:20151124-104432618", "issn": "1065-7665", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151124-104432618", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" } ] }, "resource_type": "article", "pub_year": "1993", "author_list": "Wang, K.; Stephens, J.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/e3x15-v6c68", "eprint_id": 61676, "eprint_status": "archive", "datestamp": "2023-08-20 02:37:03", "lastmod": "2024-01-13 16:26:52", "type": "book_section", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Ion rotational distributions for nonlinear molecules at near-threshold photoelectron energies", "ispublished": "unpub", "full_text_status": "public", "note": "\u00a9 1993 SPIE. \n\nThis work was supported by grants from the National Science Foundation, Air Force Office of Scientific Research, and the Office of Health and Environmental Research of the U. S. Department of Energy. We also acknowledge use of the resources of the Jet Propulsion Laboratory/California Institute of Technology CRAY Y-MP2E/1 16 Supercomputer.\n\nPublished - 226_1.pdf
", "abstract": "Rotationally resolved photoelectron spectra can provide significant insight into the underlying dynamics of molecular photoionization. Recent advances in experimental techniques now make it possible to readily achieve rotational resolution in molecular photoelectron spectra. Here we discuss results of our recent theoretical studies of rotationally resolved photoelectron spectra at near-threshold energies for the nonlinear molecules H_2O, H_2S, and CH_2O (formaldehyde). These studies serve to reveal the rich dynamics of molecular photoionization and, where possible, to provide a robust description of key spectral features of interest in related experimental studies.", "date": "1993-04-22", "date_type": "published", "publisher": "Society of Photo-optical Instrumentation Engineers (SPIE)", "place_of_pub": "Bellingham, WA", "pagerange": "226-237", "id_number": "CaltechAUTHORS:20151028-114740305", "isbn": "9780819410856", "book_title": "Laser Techniques for State-Selected and State-to-State Chemistry", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114740305", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" } ] }, "other_numbering_system": { "items": [ { "id": "8779", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "contributors": { "items": [ { "id": "Ng-Cheuk-Yiu", "name": { "family": "Ng", "given": "Cheuk Yiu" } } ] }, "doi": "10.1117/12.143089", "primary_object": { "basename": "226_1.pdf", "url": "https://authors.library.caltech.edu/records/e3x15-v6c68/files/226_1.pdf" }, "resource_type": "book_section", "pub_year": "1993", "author_list": "Wang, Kwanghsi and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/6zpsv-pmv77", "eprint_id": 61673, "eprint_status": "archive", "datestamp": "2023-08-20 02:22:05", "lastmod": "2023-10-25 15:39:07", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "Sun-Qiyan", "name": { "family": "Sun", "given": "Qiyan" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Luiz-da-Silva-Lino-J", "name": { "family": "Lino", "given": "Jos\u00e9 L. S." } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "Marco A. P." } } ] }, "title": "Electronic excitation of CH_4 by low-energy electron impact", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1993 American Institute of Physics. \n\n(Received 27 August 1992; accepted 23 October 1992) \n\nThis work made use of the Mark III^(fp) computers of the Caltech Concurrent Supercomputing Facility and of the Intel iPSC/860 and Touchstone Delta Computers of the Concurrent Supercomputing Consortium. Financial support by the National Science Foundation under Grant No. PHY-9021933 and by the Strategic Defense Initiative Organization through the Army Research Office is gratefully acknowledged.\n\nPublished - 1.464191.pdf
", "abstract": "We report cross sections for excitation of the (1t_2\u21923sa_1) singlet and triplet states of methane by low\u2010energy electron impact. The cross sections for these dissociative states were obtained using the Schwinger multichannel variational method with up to seven channels (three physical states) coupled. Aspects of the convergence with respect to channel coupling are discussed. A preliminary comparison with the recently measured CH_2 fragment production cross section [T. Nakano, H. Toyoda, and H. Sugai, Jpn. J. Appl. Phys. 30, 2912 (1991)] shows fair agreement.", "date": "1993-02-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "98", "number": "3", "publisher": "American Institute of Physics", "pagerange": "2132-2137", "id_number": "CaltechAUTHORS:20151028-114739507", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114739507", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "PHY-9021933" }, { "agency": "Strategic Defense Initiative Organization (SDIO)" }, { "agency": "Army Research Office (ARO)" } ] }, "other_numbering_system": { "items": [ { "id": "8709", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.464191", "primary_object": { "basename": "1.464191.pdf", "url": "https://authors.library.caltech.edu/records/6zpsv-pmv77/files/1.464191.pdf" }, "resource_type": "article", "pub_year": "1993", "author_list": "Winstead, Carl; Sun, Qiyan; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/2gz23-cme30", "eprint_id": 61285, "eprint_status": "archive", "datestamp": "2023-08-20 02:20:39", "lastmod": "2023-10-25 14:42:10", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Variational stability and the form of the Schwinger multichannel variational principle", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1993 American Physical Society. \n\nReceived 6 March 1992. \n\nThis work was supported by the National Science Foundation under Grant No. PHY-9021933.\n\nPublished - PhysRevA.47.1514.pdf
", "abstract": "We derive the Schwinger multichannel variational principle [K. Takatsuka and V. McKoy, Phys. Rev. A 23, 2352 (1981); 30, 1734 (1984)] by a method that emphasizes the question of variational stability. The present approach is in some respects more direct than the original method and serves to clarify the role of a certain parameter that occurs in the formulation.", "date": "1993-02", "date_type": "published", "publication": "Physical Review A", "volume": "47", "number": "2", "publisher": "American Physical Society", "pagerange": "1514-1516", "id_number": "CaltechAUTHORS:20151019-143019521", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151019-143019521", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "PHY-9021933" } ] }, "doi": "10.1103/PhysRevA.47.1514", "primary_object": { "basename": "PhysRevA.47.1514.pdf", "url": "https://authors.library.caltech.edu/records/2gz23-cme30/files/PhysRevA.47.1514.pdf" }, "resource_type": "article", "pub_year": "1993", "author_list": "Winstead, Carl and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/swwv6-nd976", "eprint_id": 61674, "eprint_status": "archive", "datestamp": "2023-08-20 02:18:30", "lastmod": "2023-10-25 15:39:09", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "Sun-Qiyan", "name": { "family": "Sun", "given": "Qiyan" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Low-energy elastic electron scattering by tetrafluoromethane (CF_4)", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1993 American Institute of Physics. \n\n(Received 25 August 1992; accepted 29 September 1992) \n\nThe calculations reported here employed the facilities of the CSCC, of the Phillips Laboratory-Kirtland Supercomputing Center (USAF), and of the JPL/Caltech Supercomputing Project. Financial support by the NSF under Grant No. PHY-9021933, by the Strategic Defense Initiative Organization through the Army Research Office, and by the IBM-Caltech Cooperative Research Fund is gratefully acknowledged.\n\nPublished - 1.464334.pdf
", "abstract": "We report cross sections for electronically elastic electron scattering by CF_4 from 1 to 40 eV, calculated within the static\u2010exchange approximation using the Schwinger multichannel method. Although the static\u2010exchange approximation does not give results that are accurate in detail below 20 eV, it is useful in understanding resonant features in the elastic and vibrationally inelastic cross sections. Above 20 eV, where the static\u2010exchange approximation is more reliable, we derive a dissociation cross section in fair agreement with experiment by subtracting our result from the measured total cross section. We compare our integral and differential cross sections with the results of recent elastic and vibrationally inelastic scattering experiments.", "date": "1993-01-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "98", "number": "2", "publisher": "American Institute of Physics", "pagerange": "1105-1109", "id_number": "CaltechAUTHORS:20151028-114739778", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114739778", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "PHY-9021933" }, { "agency": "Strategic Defense Initiative Organization (SDIO)" }, { "agency": "Army Research Office (ARO)" }, { "agency": "IBM-Caltech Cooperative Research Fund" } ] }, "other_numbering_system": { "items": [ { "id": "8707", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.464334", "primary_object": { "basename": "1.464334.pdf", "url": "https://authors.library.caltech.edu/records/swwv6-nd976/files/1.464334.pdf" }, "resource_type": "article", "pub_year": "1993", "author_list": "Winstead, Carl; Sun, Qiyan; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/0pc34-xam02", "eprint_id": 62361, "eprint_status": "archive", "datestamp": "2023-08-20 02:08:36", "lastmod": "2023-10-25 17:05:26", "type": "book_section", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wang-K", "name": { "family": "Wang", "given": "K." } }, { "id": "Stephens-J", "name": { "family": "Stephens", "given": "J." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Ion Rotational Distributions at Near-Threshold Photoelectron Energies", "ispublished": "unpub", "full_text_status": "restricted", "note": "\u00a9 1993 World Scientific. \n\nThis work was supported by grants from the National Science Foundation, Air Force Office of Scientific Research, and the Office of Health and Environmental Research of the U. S. Department of Energy. We also acknowledge use of the resources of the Jet Propulsion Laboratory/California Institute of Technology CRAY Y-MP2E/116 Supercomputer.", "abstract": "Rotationally resolved photoelectron spectra can provide significant insight into the underlying dynamics of molecular photoionization. Recent advances in experimental techniques now make it possible to readily achieve rotational resolution in molecular photoelectron spectra. Here we present results of theoretical studies of rotationally resolved photoelectron spectra at low and very near-threshold energies for molecules such aa HBr, NH, NO,\nand CO. These studies serve to reveal the rich dynamics of quantum.state specific studies of molecular photoionization and, where poesible, to provide a robust description of key\nspectral features of interest in related experimental studies.", "date": "1993", "date_type": "published", "publisher": "World Scientific", "pagerange": "247-256", "id_number": "CaltechAUTHORS:20151124-095738953", "isbn": "9789810212520", "book_title": "Vacuum Ultraviolet Radiation Physics", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151124-095738953", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" } ] }, "contributors": { "items": [ { "id": "Wuilleumier-F-J", "name": { "family": "Wuilleumier", "given": "Francois J." } }, { "id": "Petroff-Y", "name": { "family": "Petroff", "given": "Yves" } }, { "id": "Nenner-I", "name": { "family": "Nenner", "given": "Ir\u00e8ne" } } ] }, "resource_type": "book_section", "pub_year": "1993", "author_list": "Wang, K.; Stephens, J.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/4dkbe-v0964", "eprint_id": 61672, "eprint_status": "archive", "datestamp": "2023-08-20 01:59:48", "lastmod": "2023-10-25 15:39:04", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "Sun-Qiyan", "name": { "family": "Sun", "given": "Qiyan" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Electron-impact excitation of [1.1.1] propellane", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1992 American Institute of Physics. \n\n(Received 27 August 1992; accepted 8 October 1992) \n\nWe thank Professor M. Allan for communicating results in advance of publication. Calculations reported here employed the facilities of the Concurrent Supercomputing Consortium and of the Air Force Phillips Laboratory Kirtland. Financial support was provided by the National Science Foundation under Grant No. PHY-9021933 and by SDIO through the Army Research Office.\n\nPublished - 1.463274.pdf
", "abstract": "We have calculated cross sections for low\u2010energy electron impact excitation of the first triplet state (5a_1'\u21923a_2\") of [1.1.1] propellane. Our results support the assignment of a recently observed [O. Schafer, M. Allan, G. Szeimies, and M. Sanktjohansen, J. Am. Chem. Soc. (submitted)] near\u2010threshold peak as a (5a_1')(3a_2\")2 core\u2010excited shape resonance.", "date": "1992-12-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "97", "number": "12", "publisher": "American Institute of Physics", "pagerange": "9483-9485", "id_number": "CaltechAUTHORS:20151028-114739243", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114739243", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "PHY-9021933" }, { "agency": "Strategic Defense Initiative Organization (SDIO)" }, { "agency": "Army Research Office (ARO)" } ] }, "other_numbering_system": { "items": [ { "id": "8708", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.463274", "primary_object": { "basename": "1.463274.pdf", "url": "https://authors.library.caltech.edu/records/4dkbe-v0964/files/1.463274.pdf" }, "resource_type": "article", "pub_year": "1992", "author_list": "Winstead, Carl; Sun, Qiyan; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/4637x-19650", "eprint_id": 61281, "eprint_status": "archive", "datestamp": "2023-08-20 01:58:12", "lastmod": "2023-10-25 14:41:51", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Stephens-J-A", "name": { "family": "Stephens", "given": "J. A." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Studies of molecular Rydberg states by Schwinger variational-quantum defect methods: Application to molecular hydrogen", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1992 American Institute of Physics. \n\n(Received 3 August 1992; accepted 25 August 1992) \n\nWork at the California Institute of Technology was supported by grants from the National Science Foundation, Air Force Office of Scientific Research, and the Office of Health and Environmental Research of the U.S. Department of Energy. We acknowledge use of resources of the JPL/Caltech CRAY Y-MP2E/116 Supercomputer. We thank Dr. Christian Jungen for many helpful discussions, suggestions, and interest in this work, as well as for providing the unpublished quantum defect functions from Ref. 61. Travel support for this research was provided by NSF INT-9016221, and a visiting fellowship given to J.A.S. from the C.N.R.S. in the fall of 1990. Thanks are due to Dr. Mireille Aymar for providing subroutines which calculate negative energy Coulomb wave functions. J.A.S thanks Professor Chris Greene for helpful discussions and interest in this research, and Dr. Steve Pratt for pointing out Ref. 71. J.A.S. also thanks Dr. Catherine Brechignac and Dr. Michel Gaillard, and the staffs of Laboratoire Aim\u00e9 Cotton and Laboratorie Photophysique Mol\u00e9culaire for their hospitality during visits where portions of this research was completed.\n\nPublished - 1.463428.pdf
", "abstract": "An ab initio electronic structure technique has been developed to study highly excited states of molecules by combining Schwinger variational methods of collision theory with generalized quantum defect theory. The technique exploits methods of scattering theory to study the region of highly excited Rydberg levels below and across ionization thresholds for molecules. The reaction matrix K, which describes the interaction of the Rydberg electron with the ionic core, is found at arbitrary negative electron energies by employing an unbounded Coulomb Green's function in the Lippmann\u2013Schwinger equation for the electronic wave function. Quantal conditions are imposed to obtain discrete molecular energy levels, associated Rydbergwave functions, and quantum defect functions, all as a function of the internuclear distance. Results within the static\u2010exchange approximation for the ^(1,3)\u03a3^+_u(1\u03c3_gn\u03c3_u ) and ^(1,3)\u03a0_u(1\u03c3_gn\u03c0_u) Rydberg states of H_2, for n=2\u201320 and R=1.2\u20135.0 a_0, are presented and discussed.", "date": "1992-12-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "97", "number": "11", "publisher": "American Institute of Physics", "pagerange": "8060-8072", "id_number": "CaltechAUTHORS:20151019-143018284", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151019-143018284", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "INT-9016221" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" }, { "agency": "Centre National de la Recherche Scientifique (CNRS)" } ] }, "other_numbering_system": { "items": [ { "id": "8632", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.463428", "primary_object": { "basename": "1.463428.pdf", "url": "https://authors.library.caltech.edu/records/4637x-19650/files/1.463428.pdf" }, "resource_type": "article", "pub_year": "1992", "author_list": "Stephens, J. A. and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/81mmh-pq310", "eprint_id": 61671, "eprint_status": "archive", "datestamp": "2023-08-20 01:48:28", "lastmod": "2023-10-25 15:39:02", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Rotationally resolved photoelectron spectra in resonance enhanced multiphoton ionization of SiF", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1992 American Institute of Physics. \n\n(Received 9 June 1992; accepted 6 July 1992) \n\nThis work was supported by grants from the National Science Foundation, Air Force Office of Scientific Research, and the Office of Health and Environmental Research of the U.S. Department of Energy. We also acknowledge use of resources of the Jet Propulsion Laboratory/Caltech CRA Y Y-MP2E/116 Supercomputer.\n\nPublished - 1.463782.pdf
", "abstract": "Results of calculations of rotationally resolved photoelectron spectra for resonance enhanced multiphoton ionization (REMPI) of SiF via the B\u2009^2\u03a3^+ (4s\u03c3), C\"\u2009^2\u03a3^+ (4p\u03c3), and C' ^2\u03a0 (4p\u03c0) Rydberg states are reported. In addition to the expected \u0394N=even peaks, unusually strong \u0394N=\u00b11 transitions are predicted for photoionization of the B\u2009^2\u03a3^+ state. These unusual transitions are due to even angular momentum components of the photoelectron matrix element and arise from the formation of Cooper minima in the ionization channels and strong l mixing in the electronic continuum induced by the nonspherical molecular ion potential. Unexpected \u0394N=0,\u00b12 transitions, due to odd wave contributions to the photoelectron matrix element, are also predicted for photoionization of the C\" ^2\u03a3^+ state. Asymmetrical ion distributions with respect to \u0394N=0 are also predicted for the C' ^2\u03a0 state. Cooper minima are predicted to occur in the l=2 wave of the k\u03c0 photoelectron channel for the B state and in the l=4 wave of the k\u03c3 and k\u03c0 channels for the C' state. Photoelectron angular distributions provide further insight into the photoionization dynamics.", "date": "1992-10-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "97", "number": "8", "publisher": "American Institute of Physics", "pagerange": "5489-5496", "id_number": "CaltechAUTHORS:20151028-114738974", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114738974", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" } ] }, "other_numbering_system": { "items": [ { "id": "8650", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.463782", "primary_object": { "basename": "1.463782.pdf", "url": "https://authors.library.caltech.edu/records/81mmh-pq310/files/1.463782.pdf" }, "resource_type": "article", "pub_year": "1992", "author_list": "Wang, Kwanghsi and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/4zkx9-naw68", "eprint_id": 61667, "eprint_status": "archive", "datestamp": "2023-08-20 01:43:07", "lastmod": "2023-10-25 15:38:49", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lee-M-T", "name": { "family": "Lee", "given": "M.-T." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Machado-L-E", "name": { "family": "Machado", "given": "L. E." } } ] }, "title": "Rotationally resolved photoelectron spectra in resonance enhanced multiphoton ionization of H_2O via the C ^1B_1 Rydberg state", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1992 American Institute of Physics. \n\n(Received 27 April 1992; accepted 3 June 1992) \n\nThis work was supported by grants from the National Science Foundation, Air Force Office of Scientific Research, and the Office of Health and Environmental Research of the U.S. Department of Energy. We also acknowledge use of resources of the Jet Propulsion Laboratory/Caltech CRAY Y-MP2E/116 Supercomputer. One of us (M. T. L.) thanks the Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq, Brazil) for financial support.\n\nPublished - 1.462929.pdf
", "abstract": "In this paper, we extend a previous formulation of molecular resonance enhanced multiphoton ionization (REMPI) photoelectron spectra of diatomic molecules to treat rotationally resolved photoionization of nonlinear polyatomic molecules. Useful parity selection rules, which govern changes of angular momenta \u0394K_a and \u0394K_c, are also derived. As an example, we use this formulation to study rotational branching ratios and photoelectron angular distributions resulting from (3+1') REMPI of H_2O via the C ^1B_1 (3pa_1) Rydberg state. Cooper minima are predicted to occur in the d wave (l=2) of the ka_1 (\u03bb=0) and kb_1 (\u03bb=1) photoelectron continua. The effects of these Cooper minima on rotationally resolved photoelectron spectra are also investigated.", "date": "1992-09-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "97", "number": "6", "publisher": "American Institute of Physics", "pagerange": "3905-3913", "id_number": "CaltechAUTHORS:20151028-114737802", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114737802", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" }, { "agency": "Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq)" } ] }, "other_numbering_system": { "items": [ { "id": "8620", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.462929", "primary_object": { "basename": "1.462929.pdf", "url": "https://authors.library.caltech.edu/records/4zkx9-naw68/files/1.462929.pdf" }, "resource_type": "article", "pub_year": "1992", "author_list": "Lee, M.-T.; Wang, Kwanghsi; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/30skp-0p536", "eprint_id": 61669, "eprint_status": "archive", "datestamp": "2023-08-20 01:42:21", "lastmod": "2023-10-25 15:38:54", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Sun-Qiyan", "name": { "family": "Sun", "given": "Qiyan" } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Germano-J-S-E", "name": { "family": "Germano", "given": "Jos\u00e9 S. E." } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "Marco A. P." } } ] }, "title": "Low-energy electron-impact excitation of the ^(3,1)A_2(n\u2192\u03c0*) states of formaldehyde", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1992 American Physical Society. \n\n(Received 5 March 1992) \n\nThis work made use of computer resources provided by the Concurrent Supercomputing Consortium, the Caltech Concurrent Supercomputing Facilities, and the JPL-Caltech Supercomputing Project. Financial support was provided by the National Science Foundation under Grant Nos. PHY-9021933, INT-8714948, and INT-9106425.\n\nPublished - PhysRevA.46.2462.pdf
", "abstract": "A three-state calculation of electron-impact excitation of formaldehyde to the \u00e3^3A_2 and \u00c3^1A_2 states is carried out using the Schwinger multichannel variational method. The integral and differential cross sections so obtained agree fairly well with theoretical results obtained using the complex Kohn method. Though agreement between the calculated integral cross section and the single available experimental measurement is qualitative, similar conclusions regarding the excitation mechanism are reached. A generalization of the selection rule for (\u03a3^+\u21c6\u03a3^\u2212) electron-impact excitation of diatomic molecules is used to explain the shape of the differential cross sections for the \u00e3^3A_2 and \u00c3^1A_2 excitations.", "date": "1992-09-01", "date_type": "published", "publication": "Physical Review A", "volume": "46", "number": "5", "publisher": "American Physical Society", "pagerange": "2462-2467", "id_number": "CaltechAUTHORS:20151028-114738451", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114738451", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "PHY-9021933" }, { "agency": "NSF", "grant_number": "INT-8714948" }, { "agency": "NSF", "grant_number": "INT-9106425" } ] }, "doi": "10.1103/PhysRevA.46.2462", "primary_object": { "basename": "PhysRevA.46.2462.pdf", "url": "https://authors.library.caltech.edu/records/30skp-0p536/files/PhysRevA.46.2462.pdf" }, "resource_type": "article", "pub_year": "1992", "author_list": "Sun, Qiyan; Winstead, Carl; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/fvzx3-6x392", "eprint_id": 61668, "eprint_status": "archive", "datestamp": "2023-08-20 01:42:16", "lastmod": "2023-10-25 15:38:51", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lee-M-T", "name": { "family": "Lee", "given": "M.-T." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Rotationally resolved near-threshold photoionization of the 1b_1 valence orbital of H_2O and D_2O", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1992 American Institute of Physics. \n\n(Received 10 April 1992; accepted 11 May 1992) \n\nThis work was supported by grants from the National Science Foundation, Air Force Office of Scientific Research, and the Office of Health and Environmental Research of the U.S. Department of Energy. We also acknowledge use of resources of the Jet Propulsion Laboratory/Caltech CRAY Y-MP2E/116 Supercomputer. One of us (M. T. L.) thanks the Conselho Nacional de Desenvolvimento Cientlfico e Tecnol\u00f3gico (CNPq, Brazil) for financial support.\n\nPublished - 1.462998.pdf
", "abstract": "Results of theoretical studies of rotationally resolved ion distributions for near\u2010threshold photoionization of the 1b_1 valence orbital of H_2O and D_2O are reported and compared with measured spectra. Agreement between the calculated and measured spectra is very encouraging. The calculated and measured spectra reveal both type a and type c transitions in contrast to type c transitions only expected in an atomiclike picture. Type a transitions arise from odd (mainly p wave) angular momentum components of the photoelectron matrix elements which are due to l mixing in the electronic continua. These type a transitions are quite molecular in origin and are similar to nonatomiclike transitions seen in resonance enhanced multiphoton ionization of excited states of diatomic molecules. Useful rotational selection rules are also obtained.", "date": "1992-09-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "97", "number": "5", "publisher": "American Institute of Physics", "pagerange": "3108-3114", "id_number": "CaltechAUTHORS:20151028-114738076", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114738076", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" }, { "agency": "Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq)" } ] }, "other_numbering_system": { "items": [ { "id": "8606", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.462998", "primary_object": { "basename": "1.462998.pdf", "url": "https://authors.library.caltech.edu/records/fvzx3-6x392/files/1.462998.pdf" }, "resource_type": "article", "pub_year": "1992", "author_list": "Lee, M.-T.; Wang, Kwanghsi; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/2fchr-7wv09", "eprint_id": 61666, "eprint_status": "archive", "datestamp": "2023-08-20 01:33:19", "lastmod": "2023-10-25 15:38:46", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wiedmann-R-T", "name": { "family": "Wiedmann", "given": "R. T." } }, { "id": "Tonkyn-R-G", "name": { "family": "Tonkyn", "given": "R. G." } }, { "id": "White-M-G", "name": { "family": "White", "given": "M. G." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Rotationally resolved threshold photoelectron spectra of OH and OD", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1992 American Institute of Physics. \n\n(Received 28 February 1992; accepted 10 April 1992) \n\nWork at Brookhaven National Laboratory was supported by the U.S. Department of Energy, Office of Basic Energy Sciences under Contract No. DE-AC02-76CH00016. Work at the California Institute of Technology was supported by grants from the National Science Foundation, Air Force Office of Scientific Research, and the Office of Health and Environmental Research of the U.S. Department of Energy. We also acknowledge use of resources of the Jet Propulsion Laboratory/Caltech CRAY Y-MP2E/116 Supercomputer.\n\nPublished - 1.463179.pdf
", "abstract": "The results of combined experimental and theoretical studies of the rotationally resolved photoelectron spectra of OH and OD following single\u2010photon ionization are presented. The measured zero\u2010kinetic\u2010energy (ZEKE) spectra were obtained using pulsed field ionization in conjunction with a vacuum ultraviolet laser source. The OH^+ and OD^+ (X ^3\u03a3^\u2212, v^+=0) rotational distributions were studied over the range 95.0\u201395.4 nm. Agreement between the observed and calculated spectra is very encouraging. Improved values for the ionization potentials of OH and OD (104\u2009989 and 105\u2009085 \u00b1 2 cm^(\u22121), respectively) are reported and the unusual dynamics favoring \u0394N<0 transitions are discussed.", "date": "1992-07-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "97", "number": "2", "publisher": "American Institute of Physics", "pagerange": "768-772", "id_number": "CaltechAUTHORS:20151028-114737497", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114737497", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Department of Energy (DOE)", "grant_number": "DE-AC02-76CH00016" }, { "agency": "NSF" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" } ] }, "other_numbering_system": { "items": [ { "id": "8581", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.463179", "primary_object": { "basename": "1.463179.pdf", "url": "https://authors.library.caltech.edu/records/2fchr-7wv09/files/1.463179.pdf" }, "resource_type": "article", "pub_year": "1992", "author_list": "Wiedmann, R. T.; Tonkyn, R. G.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/7wjew-xnq96", "eprint_id": 61665, "eprint_status": "archive", "datestamp": "2023-08-20 01:31:47", "lastmod": "2023-10-25 15:38:44", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "Stephens-J-A", "name": { "family": "Stephens", "given": "J. A." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "de-Beer-E", "name": { "family": "de Beer", "given": "E." } }, { "id": "de-Lange-C-A", "name": { "family": "de Lange", "given": "C. A." } }, { "id": "Westwood-N-P-C", "name": { "family": "Westwood", "given": "N. P. C." } } ] }, "title": "Rotationally resolved photoelectron spectra in resonance enhanced multiphoton ionization of Rydberg states of NH", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1992 American Institute of Physics. \n\n(Received 20 February 1992; accepted 17 March 1992) \n\nWork at the California Institute of Technology was supported by grants from the National Science Foundation, Air Force Office of Scientific Research, and the Office of Health and Environmental Research of the U.S. Department of Energy. We acknowledge use of resources of the Jet Propulsion Laboratory/Caltech CRAY Y-MP2E/116 Supercomputer. Work at the University of Amsterdam was supported by the Netherlands Organization for Scientific Research (N.W.O.).\n\nPublished - 1.463619.pdf
", "abstract": "Results of combined theoretical and experimental studies of photoelectron spectra resulting from (2+1) resonance enhanced multiphoton ionization (REMPI) via the f ^1\u03a0(3p\u03c3), g ^1\u0394(3p\u03c0), and h\u2009^1\u03a3^+(3p\u03c0) Rydberg states of NH are reported. The overall agreement between these calculated and measured spectra is encouraging. Strong \u0394N=N+\u2212N'=even peaks, particularly for \u0394N=0, are observed in these spectra. Low\u2010energy Cooper minima are predicted to occur in the l=2 wave of the k\u03c0(^1\u03a3^+), k\u03c0(^1\u03a3^\u2212), and k\u03c0(^1\u0394) photoelectron channels for the f state, the k\u03c0(^1\u0394), k\u03b4(^1\u03a0), and k\u03b4(^1\u03a6) channels for the g state, and the k\u03c0(^1\u03a3^+) and k\u03b4(^1\u03a0) channels for the h state of NH. Depletion of the d wave (l=2) contributions to the photoelectron matrix element in the vicinity of these Cooper minima subsequently enhances the relative importance of the odd l\u2009 waves. The observed \u0394N transitions are also affected by strong l\u2009 mixing in the electronic continuum induced by the nonspherical molecular potential. Interference of continuum waves between degenerate ionization channels also determines the spectral pattern observed for photoionization of the f\u2009^1\u03a0 state of NH. Photoelectron angular distributions and the angular momentum compositions of photoelectron matrix elements provide further insight into the origin of these Cooper minima.", "date": "1992-07-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "97", "number": "1", "publisher": "American Institute of Physics", "pagerange": "211-221", "id_number": "CaltechAUTHORS:20151028-114737097", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114737097", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" }, { "agency": "Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO)" } ] }, "other_numbering_system": { "items": [ { "id": "8577", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.463619", "primary_object": { "basename": "1.463619.pdf", "url": "https://authors.library.caltech.edu/records/7wjew-xnq96/files/1.463619.pdf" }, "resource_type": "article", "pub_year": "1992", "author_list": "Wang, Kwanghsi; Stephens, J. A.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/d37gf-ak454", "eprint_id": 61670, "eprint_status": "archive", "datestamp": "2023-08-20 01:23:05", "lastmod": "2023-10-25 15:38:59", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "Sun-Qiyan", "name": { "family": "Sun", "given": "Qiyan" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Luiz-da-Silva-Lino-J", "name": { "family": "Luiz da Silva Lino", "given": "Jorge" } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "Marco A. P." } } ] }, "title": "Low-energy electron scattering by methane, arsine and phosphine", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1992 Springer. \n\nReceived: 5 March 1992. Final version: 13 April 1992. \n\nWe thank the staff of the CCSF, particularly Heidi Lorenz-Wirzba and Edith Huang, for technical assistance, and acknowledge financial support by the National Science Foundation under Grant No. PHY-9021933. Calculations reported here made use of computer facilities operated by the CCSF for the Concurrent Supercomputing Consortium. We are grateful to one of the referees for drawing our attention to [12].", "abstract": "We present cross sections for the elastic scattering of low-energy electrons by phosphine (PH_3) and arsine (AsH_3), and for electron-impact excitation of the (1t_2 \u2192 3sa_1)^3T_2 and ^1T_2 states in methane (CH_4). These results were calculated using the Schwinger multichannel method as implemented on distributed-memory parallel computers. The PH_3 and AsH_3 cross sections show a pronounced low-energy shape resonance which may provide a pathway to dissociative attachment. The ^(1,3)T_2 cross sections for CH_4 correlate fairly well with recent measurements of CH_2 production via electron-impact dissociation of methane.", "date": "1992-06", "date_type": "published", "publication": "Zeitschrift f\u00fcr Physik D Atoms, Molecules and Clusters", "volume": "24", "number": "2", "publisher": "Springer", "pagerange": "141-147", "id_number": "CaltechAUTHORS:20151028-114738710", "issn": "0178-7683", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114738710", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "PHY-9021933" } ] }, "other_numbering_system": { "items": [ { "id": "8587", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1007/BF01426698", "resource_type": "article", "pub_year": "1992", "author_list": "Winstead, Carl; Sun, Qiyan; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/0av93-f0g90", "eprint_id": 61664, "eprint_status": "archive", "datestamp": "2023-08-20 01:20:01", "lastmod": "2023-10-25 15:38:41", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lee-M-T", "name": { "family": "Lee", "given": "M.-T." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Tonkyn-R-G", "name": { "family": "Tonkyn", "given": "R. G." } }, { "id": "Wiedmann-R-T", "name": { "family": "Wiedmann", "given": "R. T." } }, { "id": "Grant-E-R", "name": { "family": "Grant", "given": "E. R." } }, { "id": "White-M-G", "name": { "family": "White", "given": "Michael G." } } ] }, "title": "Ion rotational distributions for near-threshold photoionization of H_2O", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1992 American Institute of Physics. \n\n(Received 5 February 1992; accepted 4 March 1992) \n\nWork at the California Institute of Technology was supported by grants from the National Science Foundation, Air Force Office of Scientific Research, and the Office of Health and Environmental Research of the U.S. Department of Energy. We also acknowledge the use of the resources of the Jet Propulsion Laboratory /Caltech Cray YMP2E/116 supercomputer. One of us (M.T.L.) thanks the Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq, Brasil) for financial support. Work at Brookhaven National Laboratory was supported by the U.S. Department of Energy, Office of Basic Energy Sciences under Contract No. DE-AC02-76CH00016. E.R.G. acknowledges support from the National Science Foundation (Grant No. CHE-8920555).\n\nPublished - 1.462381.pdf
", "abstract": "Ion rotational distributions for single\u2010photon VUV photoionization of the 1b_1 orbital of the X\u0303\u2009^1A_1 ground state of the jet\u2010cooled water are reported. These spectra reveal significant type a transitions which are seen to arise from odd angular momentum components of the photoelectron matrix element. The resulting photoionization dynamics are quite nonatomic\u2010like.", "date": "1992-05-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "96", "number": "10", "publisher": "American Institute of Physics", "pagerange": "7848-7851", "id_number": "CaltechAUTHORS:20151028-114736846", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114736846", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8920555" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-AC02-76CH00016" }, { "agency": "Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq)" } ] }, "other_numbering_system": { "items": [ { "id": "8572", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.462381", "primary_object": { "basename": "1.462381.pdf", "url": "https://authors.library.caltech.edu/records/0av93-f0g90/files/1.462381.pdf" }, "resource_type": "article", "pub_year": "1992", "author_list": "Lee, M.-T.; Wang, Kwanghsi; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/7dzr5-xj303", "eprint_id": 61663, "eprint_status": "archive", "datestamp": "2023-08-20 01:13:44", "lastmod": "2023-10-25 15:38:39", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Braunstein-M", "name": { "family": "Braunstein", "given": "M." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } } ] }, "title": "Rotationally resolved photoionization of molecular oxygen", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1992 American Institute of Physics. \n\n(Received 14 August 1991; accepted 7 January 1992) \n\nResearch at the California Institute of Technology was supported by grants from the National Science Foundation (Grant No. CHE-85121391), AFOSR (Grant No. 87-0039), and the Office of Health and Environmental Research of the DOE (Grant No. DEFG03-87ER60513). We also acknowledge use of the resources of the San Diego Supercomputer Center, which is supported by the National Science Foundation. Work done by S. N. D. was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract No. W-7405-Eng-48.\n\nPublished - 1.462671.pdf
", "abstract": "We report the results of theoretical studies of the rotationally resolved photoelectron spectra of ground state O_2 leading to the X\u2009^2\u03a0_g state of O^+ 2 via the absorption of a single vacuum ultraviolet photon. These studies elaborate on a recent report [M. Braunstein e t a l., J. Chem. Phys. 9 3, 5345 (1990)] where we showed that a shape resonance near threshold creates a significant dependence of the rotational branching ratios on the ion vibrational level. We also showed that analysis of the rotational branches yields detailed information on the angular momentum composition of the shape resonance. We continue this analysis giving a comprehensive derivation of the rotationally resolved cross sections and photoelectron angular distributions. We discuss the selection rules implied by these expressions and present very high resolution cross sections (J\u2192J^+) obtained using static\u2010exchange photoelectron orbitals and explicitly taking into account the internuclear distance dependence of the electronic transition moment. These cross sections illustrate the selection rules and show more explicitly the angular momentum composition of the shape resonance. We also present rotationally resolved photoelectron angular distributions which would be expected at low energy.", "date": "1992-04-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "96", "number": "8", "publisher": "American Institute of Physics", "pagerange": "5726-5733", "id_number": "CaltechAUTHORS:20151028-114736589", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114736589", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-85121391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG03-87ER60513" }, { "agency": "Department of Energy (DOE)", "grant_number": "W-7405-ENG-48" } ] }, "other_numbering_system": { "items": [ { "id": "8489", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.462671", "primary_object": { "basename": "1.462671.pdf", "url": "https://authors.library.caltech.edu/records/7dzr5-xj303/files/1.462671.pdf" }, "resource_type": "article", "pub_year": "1992", "author_list": "Braunstein, M.; McKoy, V.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/6mh65-2fn51", "eprint_id": 61661, "eprint_status": "archive", "datestamp": "2023-08-20 01:10:06", "lastmod": "2023-10-25 15:38:34", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "da-Paix\u00e3o-F-J", "name": { "family": "da Paix\u00e3o", "given": "Fernando J." } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "Marco A. P." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Spin exchange in elastic e-O_2 collisions", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1992 American Physical Society. \n\n(Received 30 October 1991) \n\nThis work was supported by the Brazilian agency Conselho Nacional de Pesquisa e Desenvolviment Cientifico e Tecn\u00f3logico (CNPq) and the National Science Foundation (NSF) through the U.S.-Brazil Scientific Cooperative Program. V.M. also acknowledges support by NSF Grants No. PHY-8901515 and No. PHY-9021933. This research made use of the computing sources of the IBM-3090 of the Unicamp Computer Center.\n\nPublished - PhysRevLett.68.1698.pdf
", "abstract": "Recent experiments using polarized electron beams have shown that spin exchange effects for elastic collisions with O_2 and NO are much smaller than for Na atoms. We report calculated spin-flip differential cross sections for elastic collisions of polarized electrons with O_2 in agreement with experiment. In general, we can attribute the large variation of the spin-flip differential cross sections to resonances and interference effects. Such features arising from interference, however, may be washed out in the molecular case due to the average over orientations. Calculations with oriented O_2 molecules show strong exchange effects as for Na.", "date": "1992-03-16", "date_type": "published", "publication": "Physical Review Letters", "volume": "68", "number": "11", "publisher": "American Physical Society", "pagerange": "1698-1701", "id_number": "CaltechAUTHORS:20151028-114735891", "issn": "0031-9007", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114735891", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Conselho Nacional de Pesquisa e Desenvolviment Cientifico e Tecn\u00f3logico (CNPq)" }, { "agency": "NSF", "grant_number": "PHY-8901515" }, { "agency": "NSF", "grant_number": "PHY-9021933" } ] }, "doi": "10.1103/PhysRevLett.68.1698", "primary_object": { "basename": "PhysRevLett.68.1698.pdf", "url": "https://authors.library.caltech.edu/records/6mh65-2fn51/files/PhysRevLett.68.1698.pdf" }, "resource_type": "article", "pub_year": "1992", "author_list": "da Paix\u00e3o, Fernando J.; Lima, Marco A. P.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/63910-ntv70", "eprint_id": 61662, "eprint_status": "archive", "datestamp": "2023-08-20 01:09:55", "lastmod": "2023-10-25 15:38:36", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "Sun-Qiyan", "name": { "family": "Sun", "given": "Qiyan" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Low-energy electron scattering by C_3H_6 isomers", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1992 American Institute of Physics. \n\n(Received 25 October 1991; accepted 5 December 1991) \n\nThis work was performed on the Intel DELTA machine operated by the Concurrent Supercomputing Consortium (CSC). We thank Heidi Lorenz-Wirzba and Sharon Brunett of the CSC for technical assistance, and H. Tawara and H. Nishimura for providing results in advance of publication. Funding for this work was provided by the National Science Foundation through Grant No. PHY-9021933.\n\nPublished - 1.462817.pdf
", "abstract": "We report cross sections for the elastic scattering of electrons by the C_3H_6 isomers propene and cyclopropane from 5 to 40 eV. These results were calculated within the static\u2010exchange approximation, using the Schwinger multichannel method as implemented on the Touchstone DELTA distributed\u2010memory parallel computer. The integral elastic cross sections so obtained support recent observations of a substantial isomer effect in the total scattering cross section. Partial\u2010wave analysis indicates the presence of an unusual A'_2 shape resonance in cyclopropane.", "date": "1992-03-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "96", "number": "6", "publisher": "American Institute of Physics", "pagerange": "4246-4251", "id_number": "CaltechAUTHORS:20151028-114736257", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114736257", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "PHY-9021933" } ] }, "other_numbering_system": { "items": [ { "id": "8352", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.462817", "primary_object": { "basename": "1.462817.pdf", "url": "https://authors.library.caltech.edu/records/63910-ntv70/files/1.462817.pdf" }, "resource_type": "article", "pub_year": "1992", "author_list": "Winstead, Carl; Sun, Qiyan; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/0t25c-1cd39", "eprint_id": 61660, "eprint_status": "archive", "datestamp": "2023-08-20 01:08:47", "lastmod": "2023-10-25 15:38:31", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Sun-Qiyan", "name": { "family": "Sun", "given": "Qiyan" } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "Marco A. P." } } ] }, "title": "Low-energy electron-impact excitation of the \u00e3^3 B_(1u) (\u03c0\u2192\u03c0\u2217) state of ethylene", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1992 American Institute of Physics. \n\n(Received 26 August 1991; accepted 18 November 1991) \n\nWe thank Heidi Lorenz-Wirzba of the Caltech Concurrent Supercomputing Facility (CCSF) for technical assistance and Hong-Qiang Ding for assistance with aspects of the programming. Parallel computing resources were provided by the CCSF and the Concurrent Supercomputing Consortium. Portions of these calculations employed the facilities of the JPL/Caltech Supercomputing Project. Support by the Applied Mathematical Sciences Program of the Department of Energy, the Strategic Defense Initiative Organization through the Army Research Office, the National Science Foundation (Grant Nos. PHY-8901515, INT-8714948, and INT-9106425), and the Air Force Office of Scientific Research (Grant No. AFOSR-89-0132) is gratefully acknowledged.\n\nPublished - 1.461907.pdf
", "abstract": "A two\u2010state close\u2010coupling calculation of electron\u2010impact excitation of ethylene to the \u00e3\u2009^3B_(1u) state (\u03c0\u2192\u03c0*) is carried out using a version of the Schwinger multichannel method developed for distributed\u2010memory parallel computers. The calculated integral cross section shows a sharp rise at threshold, in agreement with available experimental data. The integral and differential cross sections are useful in understanding the mechanism of this excitation process and indicate the possible presence of a core\u2010excited shape resonance near threshold.", "date": "1992-03-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "96", "number": "5", "publisher": "American Institute of Physics", "pagerange": "3531-3535", "id_number": "CaltechAUTHORS:20151028-114735526", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114735526", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Department of Energy (DOE)" }, { "agency": "Strategic Defense Initiative Organization (SDIO)" }, { "agency": "Army Research Office (ARO)" }, { "agency": "NSF", "grant_number": "PHY-8901515" }, { "agency": "NSF", "grant_number": "INT-8714948" }, { "agency": "NSF", "grant_number": "INT-9106425" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "AFOSR-89-0132" } ] }, "other_numbering_system": { "items": [ { "id": "8501", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.461907", "primary_object": { "basename": "1.461907.pdf", "url": "https://authors.library.caltech.edu/records/0t25c-1cd39/files/1.461907.pdf" }, "resource_type": "article", "pub_year": "1992", "author_list": "Sun, Qiyan; Winstead, Carl; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/3qf4e-vz074", "eprint_id": 62355, "eprint_status": "archive", "datestamp": "2023-08-20 00:49:54", "lastmod": "2023-10-25 17:05:08", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "Sun-Qiyan", "name": { "family": "Sun", "given": "Qiyan" } }, { "id": "Hipes-P-G", "name": { "family": "Hipes", "given": "Paul G." } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "Marco A. P." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Studies of electron-molecule collisions on distributed-memory parallel computers", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1992 CSIRO Australia. \n\nManuscript received 25 November 1991, accepted 19 February 1992. \n\nPaper presented at the Joint Symposium on Electron and Ion Swarms and Low Energy Scattering, held at Bond University, Queensland, 18-20 July 1991. \n\nWe thank the staff of the Caltech Concurrent Supercomputing Facility (CCSF), particularly Heidi Lorenz-Wirzba, for continued technical assistance. Calculations reported here made use of the facilities of the CCSF and of the Concurrent Supercomputing Consortium; sequential portions employed the facilities of the Jet Propulsion Laboratory /Caltech Supercomputing Project and of the Air Force Supercomputing Center. Financial support was provided by the National Science Foundation under Grant No. PHY-9021933.\n\nPublished - PH920325.pdf
", "abstract": "We review recent progress in the study of low-energy collisions between electrons and polyatomic\nmolecules which has resulted from the application of distributed-memory parallel computing\nto this challenging problem. Recent studies of electronically elastic and inelastic scattering\nfrom several molecular systems, including ethene, propene, cyclopropane, and disilane, are\npresented. We also discuss the potential of ab initio methods combined with cost-effective\nparallel computation to provide critical data for the modeling of materials-processing plasmas.", "date": "1992", "date_type": "published", "publication": "Australian Journal of Physics", "volume": "45", "number": "3", "publisher": "CSIRO Publishing", "pagerange": "325-336", "id_number": "CaltechAUTHORS:20151124-083525174", "issn": "0004-9506", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151124-083525174", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "PHY-9021933" } ] }, "doi": "10.1071/PH920325", "primary_object": { "basename": "PH920325.pdf", "url": "https://authors.library.caltech.edu/records/3qf4e-vz074/files/PH920325.pdf" }, "resource_type": "article", "pub_year": "1992", "author_list": "Winstead, Carl; Sun, Qiyan; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/wgw87-tmt32", "eprint_id": 61659, "eprint_status": "archive", "datestamp": "2023-08-20 00:41:02", "lastmod": "2023-10-25 15:38:29", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Rotationally resolved photoelectron spectra in resonance enhanced multiphoton ionization of HCl via the F ^1\u0394_2 Rydberg state", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1991 American Institute of Physics. \n\n(Received 27 August 1991; accepted 13 September 1991) \n\nThis work was supported by grants from the National Science Foundation, Air Force Office of Scientific Research, and the Office of Health and Environmental Research of the U. S. Department of Energy. We also acknowledge use of resources of the Jet Propulsion Laboratory/Caltech Cray X-MP /18 Supercomputer.\n\nPublished - 1.461256.pdf
", "abstract": "Results of studies of rotational ion distributions in the X\u2009 ^2\u03a0_(3/2) and X\u2009 ^2\u03a0_(1/2) spin\u2010orbit states of HCl^+ resulting from (2+1') resonance enhanced multiphoton ionization (REMPI) via the S(0) branch of the F\u2009 ^1\u0394_2 Rydberg state are reported and compared with measured threshold\u2010field\u2010ionization zero\u2010kinetic\u2010energy spectra reported recently [K. S. Haber, Y. Jiang, G. Bryant, H. Lefebvre\u2010Brion, and E. R. Grant, Phys. Rev. A (in press)]. These results show comparable intensities for J^+ = 3/2 of the X\u2009 ^2\u03a0_(3/2) ion and J^+ = 1/2 of the X\u2009 ^2\u03a0_(1/2) ion. Both transitions require an angular momentum change of \u0394N = \u22121 upon photoionization. To provide further insight into the near\u2010threshold dynamics of this process, we also show rotationally resolved photoelectron angular distributions, alignment of the ion rotational levels, and rotational distributions for the parity components of the ion rotational levels. About 18% population is predicted to occur in the (+) parity component, which would arise from odd partial\u2010wave contributions to the photoelectron matrix element. This behavior is similar to that in (2+1) REMPI via the S(2) branch of the F\u2009 ^1\u0394_2 state of HBr and was shown to arise from significant l mixing in the electronic continuum due to the nonspherical molecular ion potential. Rotational ion distributions resulting from (2+1) REMPI via the S(10) branch of the F\u2009 ^1\u0394_2 state are also shown.", "date": "1991-12-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "95", "number": "12", "publisher": "American Institute of Physics", "pagerange": "8718-8724", "id_number": "CaltechAUTHORS:20151028-114735255", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114735255", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" } ] }, "other_numbering_system": { "items": [ { "id": "8498", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.461256", "primary_object": { "basename": "1.461256.pdf", "url": "https://authors.library.caltech.edu/records/wgw87-tmt32/files/1.461256.pdf" }, "resource_type": "article", "pub_year": "1991", "author_list": "Wang, Kwanghsi and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/qkxc2-se729", "eprint_id": 61658, "eprint_status": "archive", "datestamp": "2023-08-20 00:39:34", "lastmod": "2023-10-25 15:38:26", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Rotational branching ratios and photoelectron angular distributions in resonance enhanced multiphoton ionization of HBr via the F ^1\u0394_2 Rydberg state", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1991 American Institute of Physics. \n\n(Received 11 July 1991; accepted 27 August 1991) \n\nThis work was supported by grants from the National Science Foundation, Air Force Office of Scientific Research, and the Office of Health and Environmental Research of the U.S. Department of Energy. We acknowledge use of resources of the IPL/Caltech CRAY X-MP/18 Supercomputer. We also thank Dr. Jinchun Xie and Professor Richard Zare for kindly making their experimental data available to us prior to publication.\n\nPublished - 1.461316.pdf
", "abstract": "Results of theoretical studies of rotational ion distributions in the X\u2009^2\u03a0_(1/2) ground state of HB^r+ resulting from (2+1) resonance enhanced multiphoton ionization (REMPI) via the S(2) branch of the F ^1\u0394_2 Rydberg state are reported. These results show a strongly parity\u2010favored ion distribution with about 80% population in the (\u2212) component of the \u039b doublet of J^+ rotational levels. The 20% population in the other parity component of the \u039b doublet can be seen to be due to odd partial wave contributions to the photoelectron matrix elements which arise primarily from non\u2010atomic\u2010like behavior of the electronic continuum. This, in turn, is due to angular momentum coupling in the photoelectron orbital brought about by the torques of the nonspherical molecular ion potential. We demonstrate that the effect of alignment on these ion distributions, although not large, is important. Photoelectron angular distributions and alignment of the J levels of the HBr^+ ions are also presented. Rotational branching ratios and photoelectron angular distributions resulting from (2+1') REMPI of HBr via several S branches of the F\u2009^1\u0394_2 state are also shown for near\u2010threshold photoelectron energies.", "date": "1991-12-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "95", "number": "11", "publisher": "American Institute of Physics", "pagerange": "7872-7879", "id_number": "CaltechAUTHORS:20151028-114735018", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114735018", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" } ] }, "other_numbering_system": { "items": [ { "id": "8472", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.461316", "primary_object": { "basename": "1.461316.pdf", "url": "https://authors.library.caltech.edu/records/qkxc2-se729/files/1.461316.pdf" }, "resource_type": "article", "pub_year": "1991", "author_list": "Wang, Kwanghsi and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/ff5sd-rnw95", "eprint_id": 61656, "eprint_status": "archive", "datestamp": "2023-08-20 00:33:03", "lastmod": "2023-10-25 15:38:21", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "Stephens-J-A", "name": { "family": "Stephens", "given": "J. A." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Effects of Cooper minima in resonance enhanced multiphoton ionization-photoelectron spectroscopy of NO via the D ^2\u03a3^+ and C ^2\u03a0 Rydberg states", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1991 American Institute of Physics. \n\n(Received 20 June 1991; accepted 15 July 1991) \n\nThis work was supported by grants from the National Science Foundation (CHE-8521391), Air Force Office of Scientific Research (Contract No. 87-0039), and the Office of Health and Environmental Research of the U.S. Department of Energy (DE-FG03-87ER60513). We also acknowledge use of resources of the JPL/Caltech CRA Y X-MP/18 Supercomputer.\n\nPublished - 1.461542.pdf
", "abstract": "Cooper minima are predicted to occur in the 3p\u03c3\u2192k\u03c3(l=2) and 3p\u03c3\u2192k\u03c0(l=2) channels in the resonance enhanced multiphoton ionization of NO via the D\u2009 ^2\u03a3^+(3p\u03c3) Rydberg state. The low energy k\u03c3(l=2) Cooper minimum leads to the observed \u0394N = N^+ \u2212 N'=0 photoelectron peak, in addition to the \u0394N = \u00b11, \u00b13 peaks seen in the rotational spectra. The Cooper minima are accompanied by significant l mixing in the continuum due to the nonspherical molecular potential and result in a strong dependence of rotational branching ratios and angular distributions on photoelectron kinetic energy. A Cooper minimum is also predicted in the 3p\u03c0\u2192k\u03b4(l=2) channel for photoionization of the C\u2009 ^2\u03a0(3p\u03c0) Rydberg state. The effect of this Cooper minimum on photoelectron spectra and photoelectron angular distributions is also investigated.", "date": "1991-11-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "95", "number": "9", "publisher": "American Institute of Physics", "pagerange": "6456-6462", "id_number": "CaltechAUTHORS:20151028-114734517", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114734517", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG03-87ER60513" } ] }, "other_numbering_system": { "items": [ { "id": "8464", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.461542", "primary_object": { "basename": "1.461542.pdf", "url": "https://authors.library.caltech.edu/records/ff5sd-rnw95/files/1.461542.pdf" }, "resource_type": "article", "pub_year": "1991", "author_list": "Wang, Kwanghsi; Stephens, J. A.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/jerxg-t9633", "eprint_id": 61657, "eprint_status": "archive", "datestamp": "2023-08-20 00:33:07", "lastmod": "2023-10-25 15:38:24", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Schirmer-J", "name": { "family": "Schirmer", "given": "J." } }, { "id": "Braunstein-M", "name": { "family": "Braunstein", "given": "M." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Satellite intensities in the K-shell photoionization of CO", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1991 American Physical Society. \n\n(Received 1 April 1991) \n\nJ.S. acknowledges funding by the Federal Ministry for Research and Technology (Germany) under Contract No. 05 352AX-3. This work was also supported by the National Science Foundation through Grant No. CHE-8521391.\n\nPublished - PhysRevA.44.5762.pdf
", "abstract": "A recently proposed scheme for calculating K-shell ionization cross sections in atoms and molecules using the relaxed-core Hartree-Fock (RCHF) approximation is extended to the treatment of shakeup processes. As an example, this scheme is applied to the \u03c0-\u03c0* satellites in the C 1s photoelectron spectrum of CO. These results for the (S0, S1) pair of \u03c0-\u03c0* satellite states reveal strong interference effects between the ''direct'' (bound-free dipole integral) and ''conjugate'' (bound-free overlap integral) contributions in the transition moment at near-threshold energies. These effects are particularly dominant in the k\u03c0 subchannel and, for the triplet-coupled satellite (S1), lead to a drastically increasing cross section with decreasing photon energy. For the singlet-coupled satellite (S0) destructive interference leads to a comparatively small cross section near threshold. While these findings may explain the strikingly different behavior of the S0 and S1 satellite intensities in recent experiments, the present results also show distinct \u03c3-type shape resonances in both satellite channels at about 10 eV photoelectron energy that are apparently at variance with the experimental evidence. An analysis of the RCHF transition moment via perturbation theory shows that already in first order some potentially important dynamical contributions are missing. In these studies a direct method based on the Schwinger variational principle and single-center expansion techniques is used to obtain the photoelectron orbitals.", "date": "1991-11-01", "date_type": "published", "publication": "Physical Review A", "volume": "44", "number": "9", "publisher": "American Physical Society", "pagerange": "5762-5772", "id_number": "CaltechAUTHORS:20151028-114734758", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114734758", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Bundesministerium f\u00fcr Bildung und Forschung (BMBF)", "grant_number": "05 352AX-3" }, { "agency": "NSF", "grant_number": "CHE-8521391" } ] }, "doi": "10.1103/PhysRevA.44.5762", "primary_object": { "basename": "PhysRevA.44.5762.pdf", "url": "https://authors.library.caltech.edu/records/jerxg-t9633/files/PhysRevA.44.5762.pdf" }, "resource_type": "article", "pub_year": "1991", "author_list": "Schirmer, J.; Braunstein, M.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/f04m3-vxs73", "eprint_id": 61655, "eprint_status": "archive", "datestamp": "2023-08-20 00:29:00", "lastmod": "2023-10-25 15:38:19", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Rotational branching ratios and photoelectron angular distributions in resonance enhanced multiphoton ionization of diatomic molecules", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1991 American Institute of Physics. \n\n(Received 2 May 1991; accepted 17 June 1991) \n\nThis work was supported by grants from the National Science Foundation (CHE-8521391), Air Force Office of Scientific Research (Contract No. 87-0039), and the Office of Health and Environmental Research of the U.S. Department of Energy (DE-FG03-87ER60513). We also acknowledge use of resources of the San Diego Supercomputer Center, which is supported by the National Science Foundation, and the resources of the JPL/Caltech CRAY X-MP/18 Supercomputer. K.W. thanks Dr. S. N. Dixit for the useful discussions in the early stage of this work and Dr. J. A. Stephens for the help in obtaining the NH wave functions.\n\nPublished - 1.461793.pdf
", "abstract": "In this paper we extend a previous formulation of molecular resonance enhanced multiphoton ionization (REMPI) photoelectron spectra to explicitly include multiplet\u2010specific final state wave functions and intermediate coupling schemes. The results of this formulation should be well suited and helpful in quantitative theoretical studies of rotationally resolved REMPI spectra in many diatomic molecules of interest. As an example, we use this formulation to study the rotational branching ratios and photoelectron angular distributions for (3+1) REMPI of NH via the 3 ^3\u03a0 Rydberg resonant state. The predicted anomalous rotational distributions are interpreted as arising from a Cooper minimum in the l=2 component of the k\u03c0 photoionization channel. A number of other results are obtained and discussed.", "date": "1991-10-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "95", "number": "7", "publisher": "American Institute of Physics", "pagerange": "4977-4985", "id_number": "CaltechAUTHORS:20151028-114734233", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114734233", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG03-87ER60513" } ] }, "other_numbering_system": { "items": [ { "id": "8435", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.461793", "primary_object": { "basename": "1.461793.pdf", "url": "https://authors.library.caltech.edu/records/f04m3-vxs73/files/1.461793.pdf" }, "resource_type": "article", "pub_year": "1991", "author_list": "Wang, Kwanghsi and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/d0tyw-bpe47", "eprint_id": 62165, "eprint_status": "archive", "datestamp": "2023-08-20 00:19:35", "lastmod": "2023-10-25 16:55:19", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Westphal-C", "name": { "family": "Westphal", "given": "C." } }, { "id": "Bansmann-J", "name": { "family": "Bansmann", "given": "J." } }, { "id": "Getzlaff-M", "name": { "family": "Getzlaff", "given": "M." } }, { "id": "Sch\u00f6nhense-G", "name": { "family": "Sch\u00f6nhense", "given": "G." } }, { "id": "Cherepkov-N-A", "name": { "family": "Cherepkov", "given": "N. A." } }, { "id": "Braunstem-M", "name": { "family": "Braunstem", "given": "M." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Dubs-R-L", "name": { "family": "Dubs", "given": "R. L." } } ] }, "title": "Circular dichroism in photoemission from oriented molecules at surfaces", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1991 Elsevier Science Publishers B.V. Received 6 November 1990; accepted for publication 30 January 1991. Available online 19 September 2002.\n\nContribution Number 8033. \nThe authors thank G. Raseev (Orsay) for useful discussions and correspondence. N.A.C. acknowledges the hospitality of the Laboratoire de Photophysique Moleculaire, Universit\u00e9 de Paris-Sud, extended to him during the work on this paper, and the financial support of the Centre National de la\nRecherche Scientifique. The excellent cooperation of the staff of BESSY is gratefully acknowledged. R.L.D. gratefully acknowledges support under a National Research Council Resident Research Associateship. Work at the University of Bielefeld was supported by BMFT (05 331 AXI). Work at the California Institute of Technology was supported\nby the Air Force Office of Scientific Research through Grant No. AFOSR-89-0132 and the National Science Foundation (CHE-8521391). We also acknowledge the use of resources of the San Diego Supercomputer Center which is supported\nby the National Science Foundation.", "abstract": "Measurements of a new observable quantity in photoemission from oriented molecules are reported. Using circularly polarized radiation, the photoemission intensities for a special geometry were found to depend on photon helicity. The basic theoretical description of the effect is outlined, showing that it occurs for all spatially fixed molecules in the electric dipole approximation and does not depend on electron-spin effects. Experimental case studies for diatomics (CO, NO), benzene, and the \"heavy\" molecule CH_3I, all oriented by adsorption on Pd(111) or graphite (0001), reveal huge intensity asymmetries in all cases. Comparisons of these measured asymmetries are also made with the results of model calculations based on oriented CO, NiCO, and NO. The effect provides a sensitive probe of molecular orientation and of photoemission dynamics.", "date": "1991-08-01", "date_type": "published", "publication": "Surface Science", "volume": "253", "number": "1-3", "publisher": "Elsevier", "pagerange": "205-219", "id_number": "CaltechAUTHORS:20151117-122643342", "issn": "0039-6028", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151117-122643342", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Centre National de la Recherche Scientifique (CNRS)" }, { "agency": "National Research Council Resident Research Associateship" }, { "agency": "BMFT", "grant_number": "05 331 AXI" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "AFOSR-89-0132" }, { "agency": "NSF", "grant_number": "CHE-8521391" }, { "agency": "NSF" } ] }, "other_numbering_system": { "items": [ { "id": "8033", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1016/0039-6028(91)90593-H", "resource_type": "article", "pub_year": "1991", "author_list": "Westphal, C.; Bansmann, J.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/9rmjg-gnm25", "eprint_id": 61653, "eprint_status": "archive", "datestamp": "2023-08-20 00:14:33", "lastmod": "2023-10-25 15:38:14", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "de-Beer-E", "name": { "family": "de Beer", "given": "E." } }, { "id": "de-Lange-C-A", "name": { "family": "de Lange", "given": "C. A." } }, { "id": "Stephens-J-A", "name": { "family": "Stephens", "given": "J. A." } }, { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Rotationally resolved photoelectron spectroscopy of the ^2\u03a3^\u2212 Rydberg states of OH: The role of Cooper minima", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1991 American Institute of Physics. \n\n(Received 29 March 1991; accepted 30 April 1991) \n\nWork at the University of Amsterdam was supported by the Netherlands Organization for Scientific Research (N.W.O). Work at Caltech was supported by grants from the National Science Foundation (Grant No. CHE-8521391), Air Force Office of Scientific Research (Contract No. 87-0039), and the Office of Health and Environmental Research of the U.S. Department of Energy (Grant No. DE-FG03-87ER60513), and resources of the Jet Propulsion Laboratory/Caltech Cray X-MP.\n\nPublished - 1.461423.pdf
", "abstract": "We have measured rotationally resolved photoelectron spectra of the OH radical using (2+1) resonance enhanced multiphoton ionizationspectroscopy via the D\u2009 ^2\u03a3^\u2212(3p\u03c3) and 3\u2009^2\u03a3^\u2212(4s\u03c3) Rydberg states. For the D\u2009 ^2\u03a3^\u2212(3p\u03c3) state, we observe primarily \u0394N=even distributions of ionic rotational states, in contrast to the \u0394N=odd distribution expected for ionization of a 3p\u03c3 Rydberg electron. The observations are described quantitatively by ab initio calculations which predict a Cooper minimum in the 3p\u03c3\u2192k\u03c0(l=2) channel, whose occurrence determines the \u0394N=even ion rotational distribution. In contrast, the 3\u2009^2\u03a3^\u2212(4s\u03c3) photoelectron spectra reveal a broad distribution in rotational levels, arising from greater l mixing in the higher Rydberg orbital and much weaker Cooper minima in the continuum.", "date": "1991-07-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "95", "number": "1", "publisher": "American Institute of Physics", "pagerange": "714-716", "id_number": "CaltechAUTHORS:20151028-114733678", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114733678", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO)" }, { "agency": "NSF", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG03-87ER60513" } ] }, "other_numbering_system": { "items": [ { "id": "8419", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.461423", "primary_object": { "basename": "1.461423.pdf", "url": "https://authors.library.caltech.edu/records/9rmjg-gnm25/files/1.461423.pdf" }, "resource_type": "article", "pub_year": "1991", "author_list": "de Beer, E.; de Lange, C. A.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/5t64t-h5673", "eprint_id": 61652, "eprint_status": "archive", "datestamp": "2023-08-19 23:58:24", "lastmod": "2024-01-13 16:26:48", "type": "book_section", "metadata_visibility": "show", "creators": { "items": [ { "id": "da-Paix\u00e3o-F-J", "name": { "family": "da Paix\u00e3o", "given": "Fernado J." } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "Marco A. P." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Collisions of polarized electrons with O_2", "ispublished": "unpub", "full_text_status": "public", "note": "\u00a9 1991 American Institute of Physics.\n\nPublished - 1.40546.pdf
", "abstract": "Recently several methods have been developed and applied to studies of electron\u2010molecule collisions at low impact energies. These approaches include the R\u2010matrix, Linear algebraic, complex Kohn, and Schwinger multichannel (SMC) methods. In principle, these methods can account for important physical effects in such collisions which arise from open and closed electronic channels. In this paper we will report some results of preliminary studies of collisions of low\u2010energy electrons with molecular oxygen, an open\u2010shell system. In contrast to closed\u2010shell systems such as H_2 and N_2, the electron polarization may change in collisions with these open\u2010shell targets due to spin\u2010exchange processes. We have determined these spin\u2010exchange effects for elastic e\u2010O_2 collisions and found them to be much smaller than those seen in alkali atoms such as Na. Our results compare well with those of recent measurements of these effects for O_2 by Hanne and his collaborators.", "date": "1991-04-30", "date_type": "published", "publisher": "American Institute of Physics", "place_of_pub": "New York, NY", "pagerange": "321-324", "id_number": "CaltechAUTHORS:20151028-114733424", "isbn": "0883188406", "book_title": "Half collision resonance phenomena in molecules", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114733424", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "contributors": { "items": [ { "id": "Garc\u00eda-Sucre-M", "name": { "family": "Garc\u00eda-Sucre", "given": "M\u00e1ximo" } }, { "id": "Raseev-G", "name": { "family": "Raseev", "given": "Gheorghe" } }, { "id": "Ross-S-C", "name": { "family": "Ross", "given": "Stephen C." } } ] }, "doi": "10.1063/1.40546", "primary_object": { "basename": "1.40546.pdf", "url": "https://authors.library.caltech.edu/records/5t64t-h5673/files/1.40546.pdf" }, "resource_type": "book_section", "pub_year": "1991", "author_list": "da Paix\u00e3o, Fernado J.; Lima, Marco A. P.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/53rah-b8432", "eprint_id": 61654, "eprint_status": "archive", "datestamp": "2023-08-19 23:58:29", "lastmod": "2024-01-13 16:26:50", "type": "book_section", "metadata_visibility": "show", "creators": { "items": [ { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Studies of resonance enhanced multiphoton ionization of molecules", "ispublished": "unpub", "full_text_status": "public", "note": "\u00a9 1991 American Institute of Physics. \n\nFinally, I would like to thank my students, research fellows, and collaborators (Matt Braunstein, Sham Dixit, Richard Dubs, Mu-Tao Lee, Diane Lynch, Henrik Rudolph, Jeff Stephens, and Kwangshi Wang) who have carried out the work I will speak about. Over the years this research has been supported by the U.S. National Science Foundation, Air Force Office of Scientific Research, and the Department of Energy (OHER).\n\nPublished - 1.40552.pdf
", "abstract": "A discussion is given to studies of Resonance Enhanced Multiphoton Ionization (REMPI) processes in molecules.", "date": "1991-04-30", "date_type": "published", "publisher": "American Institute of Physics", "place_of_pub": "New York, NY", "pagerange": "132-135", "id_number": "CaltechAUTHORS:20151028-114733940", "isbn": "0883188406", "book_title": "Half collision resonance phenomena in molecules", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114733940", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" }, { "agency": "Department of Energy (DOE)" } ] }, "contributors": { "items": [ { "id": "Garc\u00eda-Sucre-M", "name": { "family": "Garc\u00eda-Sucre", "given": "M\u00e1ximo" } }, { "id": "Raseev-G", "name": { "family": "Raseev", "given": "Gheorghe" } }, { "id": "Ross-S-C", "name": { "family": "Ross", "given": "Stephen C." } } ] }, "doi": "10.1063/1.40552", "primary_object": { "basename": "1.40552.pdf", "url": "https://authors.library.caltech.edu/records/53rah-b8432/files/1.40552.pdf" }, "resource_type": "book_section", "pub_year": "1991", "author_list": "McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/64ec4-pp807", "eprint_id": 61651, "eprint_status": "archive", "datestamp": "2023-08-19 23:57:12", "lastmod": "2023-10-25 15:38:08", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Schmidbauer-M", "name": { "family": "Schmidbauer", "given": "M." } }, { "id": "Kilcoyne-A-L-D", "name": { "family": "Kilcoyne", "given": "A. L. D." } }, { "id": "Randall-K-J", "name": { "family": "Randall", "given": "K. J." } }, { "id": "Feldhaus-J", "name": { "family": "Feldhaus", "given": "J." } }, { "id": "Bradshaw-A-M", "name": { "family": "Bradshaw", "given": "A. M." } }, { "id": "Braunstein-M", "name": { "family": "Braunstein", "given": "M." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Angle-resolved photoelectron spectroscopy of the core levels of N_2O", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1991 American Institute of Physics. \n\n(Received 11 December 1990; accepted 4 January 1991) \n\nWe gratefully acknowledge the help of V. Schmidt who generously allowed us to extensively modify his magic angle CMA. This work has been supported by the Bundesministerium f\u00fcr Forschung und Technologie, Project 05 490FXB/TPI and by the National Science Foundation (CHE-8521391). We also acknowledge use of resources of the San Diego Supercomputer Center which is supported by the National Science Foundation.\n\nPublished - 1.460514.pdf
", "abstract": "We have measured photoionization cross sections and photoelectron asymmetry parameters for each of the core levels of N_2O. We have also carried out frozen\u2010 and relaxed\u2010core Hartree\u2013Fock studies of these cross sections so as to better understand the underlying shape resonant structure and the role of electronic relaxation in these processes. A broad shape resonance is observed in each of the core\u2010hole cross sections at 10\u201020 eV kinetic energy and there is some evidence of a second shape resonance near the thresholds, an energy region which is not accessible experimentally. The cross sections also exhibit site\u2010specific behavior with maxima at widely separated photoelectron kinetic energies. These differences probably arise from the fact that photoelectron matrix elements for different core orbitals probe different regions of the shape resonant orbital which extends over the entire molecule. Although the higher energy shape resonances appear quite similar, Hartree\u2013Fock studies show that the central nitrogen resonance is more sensitive to effects of electronic relaxation than the terminal nitrogen or oxygen resonances. Large differences are also seen between the photoelectron asymmetry parameters for the central and terminal atoms.", "date": "1991-04-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "94", "number": "8", "publisher": "American Institute of Physics", "pagerange": "5299-5305", "id_number": "CaltechAUTHORS:20151028-114733174", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114733174", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Bundesministerium f\u00fcr Forschung und Technologie (BMFT)", "grant_number": "05 490FXB/TPI" }, { "agency": "NSF", "grant_number": "CHE-8521391" } ] }, "doi": "10.1063/1.460514", "primary_object": { "basename": "1.460514.pdf", "url": "https://authors.library.caltech.edu/records/64ec4-pp807/files/1.460514.pdf" }, "resource_type": "article", "pub_year": "1991", "author_list": "Schmidbauer, M.; Kilcoyne, A. L. D.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/afhm5-s5j94", "eprint_id": 61650, "eprint_status": "archive", "datestamp": "2023-08-19 23:57:07", "lastmod": "2023-10-25 15:38:06", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "Hipes-P-G", "name": { "family": "Hipes", "given": "P. G." } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "M. A. P." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Studies of electron collisions with polyatomic molecules using distributed-memory parallel computers", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1991 American Institute of Physics. \n\n(Received 13 November 1990; accepted 10 January 1991) \n\nIt is a pleasure to thank the following individuals for their encouragement and support of this work: Don Austin of the Department of Energy; Terry Cole, Dave Curkendall, and Edith Huang of JPL; and Geoffrey Fox, Paul Messina, and Heidi Lorenz-Wirzba of the Caltech Concurrent Computation Program. Parallel computing facilities were provided by the Hypercube Project of JPL and the Caltech Concurrent Supercomputing Facility. Support by the Applied Mathematical Sciences Program of the Department of Energy, the Strategic Defense Initiative Organization through the Army Research Office, the National Science Foundation (PHY-8901S15 and INT-8714948), and JPL is also gratefully acknowledged. \n\nWork at the California Institute of Technology was supported by the Air Force Office of Scientific Research through Grant No. AFOSR-89-0132. Portions of these calculations made use of resources provided by the JPL/Caltech Supercomputing Project and by the National Center for Supercomputing Applications at the University of Illinois, which is supported by the National Science Foundation.\n\nPublished - 1.460480.pdf
", "abstract": "Elastic electron scattering cross sections from 5\u201330 eV are reported for the molecules C_2H_4, C_2H_6, C_3H_8, Si_2H_6, and GeH_4, obtained using an implementation of the Schwinger multichannel method for distributed\u2010memory parallel computer architectures. These results, obtained within the static\u2010exchange approximation, are in generally good agreement with the available experimental data. These calculations demonstrate the potential of highly parallel computation in the study of collisions between low\u2010energy electrons and polyatomic gases. The computational methodology discussed is also directly applicable to the calculation of elastic cross sections at higher levels of approximation (target polarization) and of electronic excitation cross sections.", "date": "1991-04-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "94", "number": "8", "publisher": "American Institute of Physics", "pagerange": "5455-5461", "id_number": "CaltechAUTHORS:20151028-114732912", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114732912", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Department of Energy (DOE)" }, { "agency": "Strategic Defense Initiative Organization (SDIO)" }, { "agency": "Army Research Office (ARO)" }, { "agency": "NSF", "grant_number": "PHY-8901515" }, { "agency": "NSF", "grant_number": "INT-8714948" }, { "agency": "JPL" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "AFOSR-89-0132" } ] }, "doi": "10.1063/1.460480", "primary_object": { "basename": "1.460480.pdf", "url": "https://authors.library.caltech.edu/records/afhm5-s5j94/files/1.460480.pdf" }, "resource_type": "article", "pub_year": "1991", "author_list": "Winstead, C.; Hipes, P. G.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/pdv6m-ek071", "eprint_id": 62020, "eprint_status": "archive", "datestamp": "2023-08-19 23:22:37", "lastmod": "2023-10-25 16:43:36", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wang-Kwanghsi", "name": { "family": "Wang", "given": "Kwanghsi" } }, { "id": "Stephens-J-A", "name": { "family": "Stephens", "given": "J. A." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Non-Franck\u2013Condon effects in photoionization of the 3 ^3\u03a0 Rydberg state of NH", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1990 American Institute of Physics. \n\n(Received 16 July 1990; accepted 29 August 1990) \n\nThis work was supported by grants from the National Science Foundation (CHE-8521391), Air Force Office of Scientific Research (Contract No. 87-(039), and the Office of Health and Environmental Research of the U. S. Department of Energy (DE-FG03-87ER60513). We also acknowledge use of resources of the San Diego SuperComputer Center, which is supported by the National Science Foundation, and resources of the Jet Propulsion Laboratory/Caltech CrayX-MP.\n\nPublished - 1.459369.pdf
", "abstract": "Strong non\u2010Franck\u2013Condon behavior is predicted to occur in the vibrationally resolved photoionization spectra of NH for (3+1) resonance enhanced multiphoton ionization processes via the 3\u2009^3\u03a0 Rydberg state. The non\u2010Franck\u2013Condon effects are interpreted on the basis of rapid orbital evolution, Cooper minima, and internuclear distance dependence of the dipole transition moment and cross sections. A Cooper minimum occurs in the 5\u03c3\u2192k\u03c0 channel at small internuclear distances, where NH resembles its united atom, oxygen. The iterative Schwinger variational method and multiplet\u2010specific ion potentials are employed in the calculation of the photoelectron continuum wave functions. Cross sections and asymmetry parameters for photoionization of the NH ground state leading to the X\u2009 ^2\u03a0, a\u2009 ^4\u03a3^\u2212, and A\u2009 ^2\u03a3^\u2212 ions are also reported.", "date": "1990-12-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "93", "number": "11", "publisher": "American Institute of Physics", "pagerange": "7874-7882", "id_number": "CaltechAUTHORS:20151110-100306705", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151110-100306705", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG03-87ER60513" } ] }, "other_numbering_system": { "items": [ { "id": "8173", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.459369", "primary_object": { "basename": "1.459369.pdf", "url": "https://authors.library.caltech.edu/records/pdv6m-ek071/files/1.459369.pdf" }, "resource_type": "article", "pub_year": "1990", "author_list": "Wang, Kwanghsi; Stephens, J. A.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/9w61n-h8394", "eprint_id": 61648, "eprint_status": "archive", "datestamp": "2023-08-19 23:22:32", "lastmod": "2023-10-25 15:38:01", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Stephens-J-A", "name": { "family": "Stephens", "given": "J. A." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Orbital evolution and promotion effects in the photoionization dynamics of ^2\u03a3^\u2212 Rydberg states of OH", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1990 American Institute of Physics. \n\n(Received 16 July 1990; accepted 29 August 1990) \n\nWe thank Dr. Helene Levebvre-Brion for pointing out Refs. 24 and 25 and for a helpful discussion and encouragement. One of us thanks Dr. Michael Cavagnero for pointing out Ref. 45 and a helpful discussion and Dr. K. T. Lu for a helpful discussion on quantum defect functions. Finally, we thank Dr. Ewine van Dishoeck for providing numerical values of the potential energy curves from her publications. This work was supported by grants from the National Science Foundation (CHE-8521391), Air Force Office of Scientific Research (Contract No. 87-0039), and the Office of Health and Environmental Research of the U. S. Department of Energy (DE-FG03-87ER60513). We also acknowledge use of resources of the San Diego SuperComputer Center, which is supported by the National Science Foundation.\n\nPublished - 1.459368.pdf
", "abstract": "In this paper, we discuss the photoionizationdynamics of the D\u2009^2\u03a3^\u2212(1\u03c0^23p\u03c3) and 3\u2009^2\u03a3^\u2212(1\u03c0^24s\u03c3) Rydberg states of OH, emphasizing the critical role that Rydberg orbital evolution plays at intermediate to larger internuclear distances in determining vibrational and rotational molecular ion distributions. The orbital evolution process is discussed in terms of diabatic and adiabatic molecular states, united atom\u2013separated atom correlation rules, and quantum defect functions. Vibrationally resolved photoelectron spectra and angular distributions for resonance enhanced multiphoton ionization (REMPI) of OH via the D\u2009 ^2\u03a3^\u2212(1\u03c0^25\u03c3) and 3\u2009^2\u03a3^\u2212(1\u03c0^26\u03c3) Rydberg states are considered as examples. The results and conclusions are relevant to vibrationally and rotationally resolved REMPI studies of all first\u2010row molecular hydrides, due to the similarity of their electronic structure and correspondence to their associated united atom.", "date": "1990-12-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "93", "number": "11", "publisher": "American Institute of Physics", "pagerange": "7863-7873", "id_number": "CaltechAUTHORS:20151028-114732414", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114732414", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG03-87ER60513" } ] }, "other_numbering_system": { "items": [ { "id": "8172", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.459368", "primary_object": { "basename": "1.459368.pdf", "url": "https://authors.library.caltech.edu/records/9w61n-h8394/files/1.459368.pdf" }, "resource_type": "article", "pub_year": "1990", "author_list": "Stephens, J. A. and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/tg6xn-yjw41", "eprint_id": 61647, "eprint_status": "archive", "datestamp": "2023-08-19 23:17:56", "lastmod": "2023-10-25 15:37:58", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rudolph-H", "name": { "family": "Rudolph", "given": "H." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "(2+1') rotationally resolved resonance enhanced multiphoton ionization via the E ^2\u2211^+(4s,3d) and H ^2\u2211^+(3d,4s) Rydberg states of NO", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1990 American Institute of Physics. \n\n(Received 4 May 1990; accepted 23 July 1990) \n\nThe research was supported by the National Science Foundation (Grant No. CHE-8521391), the Air Force Office of Scientific Research (Contract No. 87-0039), and the Office of Health and Environmental Research of the U.S. Department of Energy (Grant No. DE-FG03-87ER60513). We also made use of resources of the San Diego SuperComputer Center, which is supported by the National Science Foundation. H. R. gratefully acknowledges support from the NATO Science Fellowship Program (Denmark). We would also like to acknowledge helpful discussions with Dr. Richard Zare, Mr. David Leahy, and Dr. James P. Reilly during the preparation of this work.\n\nPublished - 1.459428.pdf
", "abstract": "The results of studies of ionic rotational branching ratios and photoelectron angular distributions resulting from (2+1') resonance enhanced multiphoton ionization of NO via various high J (\u224a21.5) rotational branches of the E ^2\u2211^+(4s,3d) and H ^2\u2211^+(3d,4s) Rydberg states are presented. The rotational branching ratios show the expected \u0394N=even rotational propensity rule with very small \u0394N=odd signals. The branching ratios for the E ^2\u2211^+ state are seen to be independent of photoelectron energy with the \u0394N=+2 signals strongest and no appreciable higher rotational transfer peaks (\u2016\u0394N\u2016\u22653). The higher rotational transfer signal for ionization of the H ^2\u2211^+ state are also negligible but the rotational branching ratios are strongly energy dependent due to a Cooper minimum in the l=3 partial wave of the k\u03c3\u2010 and k\u03c0\u2010continua at a photoelectron kinetic energy of 2.6 eV and 2.9 eV, respectively. This leads to a strong rotational selectivity that can be exploited to produce ions in a specific rotational level. These consequences of Cooper minima close to threshold are quite general and their influence on rotational distributions should be readily observable in other molecular systems. The photoelectron angular distributions via both states show a strong energy dependence with a rapid change in the angular distributions around the Cooper minimum associated with the H ^2\u2211^+ state.", "date": "1990-11-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "93", "number": "10", "publisher": "American Institute of Physics", "pagerange": "7054-7065", "id_number": "CaltechAUTHORS:20151028-114732155", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114732155", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG03-87ER60513" }, { "agency": "NATO Postdoctoral Fellowship" } ] }, "doi": "10.1063/1.459428", "primary_object": { "basename": "1.459428.pdf", "url": "https://authors.library.caltech.edu/records/tg6xn-yjw41/files/1.459428.pdf" }, "resource_type": "article", "pub_year": "1990", "author_list": "Rudolph, H. and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/px1hk-h7v22", "eprint_id": 61646, "eprint_status": "archive", "datestamp": "2023-08-19 23:17:51", "lastmod": "2023-10-25 15:37:55", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rudolph-H", "name": { "family": "Rudolph", "given": "H." } }, { "id": "Dubs-R-L", "name": { "family": "Dubs", "given": "Richard L." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Cooper minima and circular dichroism in photoelectron angular distributions", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1990 American Institute of Physics. \n\n(Received 4 September 1990; accepted 14 September 1990) \n\nThe authors acknowledge support from the National Science Foundation (Grant No. CHE-8521391) Air Force Office of Scientific Research (Contract No. 87-0039), and the Office of Health and Environmental Research of the U.S. Department of Energy (Grant No. DE-FG03-87ER60513). We also made use of resources of the San Diego SuperComputer Center, which is supported by the National Science Foundation. We would like to express our gratitude to Jeff Stephens for helpful discussions on the physics of molecular Cooper minima, and to Mike White for his continued interest in studies of CDAD. R.L.D. gratefully acknowledges the support under a National Research Council Postdoctoral Research Associateship.\n\nPublished - 1.459377.pdf
", "abstract": "We demonstrate that circular dichroism in photoelectron angular distributions (CDAD), resulting from resonance enhanced multiphoton ionization (REMPI) of an aligned molecular Rydberg state, is a highly sensitive probe of the presence of a Cooper minimum near threshold. To illustrate this application of CDAD, we present the results of ab initio calculations for (1+1') REMPI via the R 21(5.5) branch of the D\u2009 ^2\u03a3^+(3p\u03c3) state of NO, where a Cooper minimum is found in l=2 (d wave) of the k\u03c0 continuum at a photoelectron kinetic energy of 3.2 eV. The CDAD signal is found to vary rapidly with photoelectron kinetic energy, go through zero, and change sign in the region of the Cooper minimum. This result is predicted by CDAD theory for photoionization from an aligned atomic p orbital.", "date": "1990-11-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "93", "number": "10", "publisher": "American Institute of Physics", "pagerange": "7513-7514", "id_number": "CaltechAUTHORS:20151028-114731887", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114731887", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG03-87ER60513" }, { "agency": "National Research Council Postdoctoral Fellowship" } ] }, "doi": "10.1063/1.459377", "primary_object": { "basename": "1.459377.pdf", "url": "https://authors.library.caltech.edu/records/px1hk-h7v22/files/1.459377.pdf" }, "resource_type": "article", "pub_year": "1990", "author_list": "Rudolph, H.; Dubs, Richard L.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/tmm8b-zdj12", "eprint_id": 61649, "eprint_status": "archive", "datestamp": "2023-08-19 23:16:16", "lastmod": "2023-10-25 15:38:04", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Low-energy electron scattering by silane (SiH_4)", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1990 American Physical Society. \n\n(Received 11 December 1989; revised manuscript received 9 July 1990) \n\nThis work was supported by the National Science Foundation under Grant No. PHY-8604242, the Innovative Science and Technology Program of the Strategic Defense Initiative Organization under Contract No. DAAL03-86-K-0140 of the U.S. Army Research Office, and NASA-Ames Cooperative Agreement No. NCC2-319. We thank Professor John Moore and Dr. David Spence for providing their experimental results in advance of publication. We also thank Professor O. Sueoka for providing unpublished results. This work made use of facilities provided by the National Center for Supercomputer Applications at the University of Illinois, which is supported by the National Science Foundation, and of facilities provided through the Supercomputing Project of the Jet Propulsion Laboratory, including those of the Numerical Aerodynamic Simulation Program at the NASA-Ames Research Center.\n\nPublished - PhysRevA.42.5357.pdf
", "abstract": "We have applied the Schwinger multichannel formulation [K. Takatsuka and V. McKoy, Phys. Rev. A 24, 2473 (1981)] to the elastic scattering of low-energy (1\u201330-eV) electrons by silane. Our results, obtained within the fixed-nuclei, static-exchange approximation, are in generally good agreement with recent differential, integral, and momentum-transfer cross-section measurements between 5 and 30 eV. At lower energies, our results reflect the known limitations of the static-exchange approximation. Near the shape resonance, the calculated differential cross section shows significant enhancement at high angles, suggesting an explanation for differences between integral cross sections determined from integrated differential data and those obtained from transmission measurements.", "date": "1990-11-01", "date_type": "published", "publication": "Physical Review A", "volume": "42", "number": "9", "publisher": "American Physical Society", "pagerange": "5357-5362", "id_number": "CaltechAUTHORS:20151028-114732652", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114732652", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "PHY-8604242" }, { "agency": "Strategic Defense Initiative Organization (SDIO)" }, { "agency": "Army Research Office (ARO)", "grant_number": "DAAL03-86-K-0140" }, { "agency": "NASA", "grant_number": "NCC2-319" } ] }, "doi": "10.1103/PhysRevA.42.5357", "primary_object": { "basename": "PhysRevA.42.5357.pdf", "url": "https://authors.library.caltech.edu/records/tmm8b-zdj12/files/PhysRevA.42.5357.pdf" }, "resource_type": "article", "pub_year": "1990", "author_list": "Winstead, C. and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/prp8f-pv850", "eprint_id": 61645, "eprint_status": "archive", "datestamp": "2023-08-19 23:10:03", "lastmod": "2023-10-25 15:37:53", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Braunstein-M", "name": { "family": "Braunstein", "given": "M." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } }, { "id": "Tonkyn-R-G", "name": { "family": "Tonkyn", "given": "R. G." } }, { "id": "White-M-G", "name": { "family": "White", "given": "M. G." } } ] }, "title": "Shape resonance effects in the rotationally resolved photoelectron spectra of O_2", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1990 American Institute of Physics. \n\n(Received 17 May 1990; accepted 20 July 1990) \n\nResearch at the California Institute of Technology was supported by grants from the National Science Foundation (CHE-85121391), AFOSR (87-0039), and the Office of Health and Environmental Research of DOE (DE-FG03-87ER60513). We also acknowledge use of resources of the San Diego Supercomputer Center, which is supported by the National Science Foundation. M. B. acknowledges a Pacific Northwest Laboratories graduate fellowship. Research at Brookhaven National Laboratory was supported under Contract No. DE-AC02-76CH00016 with the U. S. Department of Energy and by its Division of Chemical Sciences, Office of Basic Energy Sciences. Work done by S. N. D. was performed under the auspices of the U. S. Department of Energy by Lawrence Livermore National Laboratory under Contract No. W-7405-Eng-48.\n\nPublished - 1.459654.pdf
", "abstract": "We report the results of theoretical and experimental studies of the rotationally resolved photoelectron spectra of O_2 at low temperature leading to the v^+=0, 1, and 2 levels of the X\u2009 ^2\u03a0_g state of O^+_2. A delayed, pulsed field ionization technique is used in conjunction with a coherent VUV radiationsource to obtain high resolution spectra near threshold. The data are compared with theoretical results obtained using static\u2010exchange photoelectron orbitals and a full description of the mixed Hund's case (a)\u2013(b) ionic ground state. Agreement with experiment is good, especially for the v^+=1 and v^+=2 levels. Analysis of the rotational branch intensities yields detailed information on the angular momentum composition of the shape resonance near threshold. We also show that the dependence of the electronic transition moment on internuclear distance caused by the shape resonance leads to a significant dependence of the rotational branch intensity on ion vibrational level.", "date": "1990-10-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "93", "number": "7", "publisher": "American Institute of Physics", "pagerange": "5345-5346", "id_number": "CaltechAUTHORS:20151028-114731623", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114731623", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-85121391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG03-87ER60513" }, { "agency": "Pacific Northwest Laboratories Graduate Fellowship" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-AC02-76CH00016" }, { "agency": "Department of Energy (DOE)", "grant_number": "W-7405-ENG-48" } ] }, "other_numbering_system": { "items": [ { "id": "8145", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.459654", "primary_object": { "basename": "1.459654.pdf", "url": "https://authors.library.caltech.edu/records/prp8f-pv850/files/1.459654.pdf" }, "resource_type": "article", "pub_year": "1990", "author_list": "Braunstein, M.; McKoy, V.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/tzwj0-fqx87", "eprint_id": 61642, "eprint_status": "archive", "datestamp": "2023-08-19 22:45:47", "lastmod": "2023-10-25 15:37:45", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Stephens-J-A", "name": { "family": "Stephens", "given": "J. A." } }, { "id": "Braunstein-M", "name": { "family": "Braunstein", "given": "M." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Multiplet-specific shape resonance and autoionization effects in (2+1) resonance enhanced multiphoton ionization of O_2 via the d ^1\u03a0_g state", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1990 American Institute of Physics. \n\n(Received 9 August 1989; accepted 26 January 1990) \n\nThe authors are grateful to P. J. Miller and W. A. Chupka for permission to use unpublished REMPI photoelectron spectra for the O_2 d ^1\u03a0_g state in this work. This work was supported by grants from the National Science Foundation (CHE-8521391), Air Force Office of Scientific Research (Contract No. 87-0039), and the Office of Health and Environmental Research of the U.S. Department of Energy (DE-FG03-87ER60513). We also acknowledge use of resources of the San Diego SuperComputer Center, which is supported by the National Science Foundation. One of us (M. B.) would like to acknowledge support from a Department of Education Fellowship.\n\nPublished - 1.458511.pdf
", "abstract": "In this paper we discuss the single\u2010photon ionization dynamics of the d\u2009 ^1\u03a0_g Rydberg state of O_2. Comparison is made with vibrationally resolved measurements of photoelectron spectra which employ (2+1) resonance enhanced multiphoton ionization (REMPI) through the d\u2009 ^1\u03a0_g state. A \u03c3_u shape resonance near the ionization threshold leads to non\u2010Franck\u2013Condon vibrational branching ratios and a substantial dependence of photoelectron angular distributions on the vibrational state of the X\u2009 ^2\u03a0_g ion. Significant differences exist between our one\u2010electron predictions and experiment. These are mainly attributed to electronic autoionization of repulsive ^1\u2211^\u2212_u , ^1\u2211^+_u , and ^1\u0394_u states associated with the 1\u03c0^3_u 1\u03c0^3_g configuration. A proposed singlet \"K\" ^1\u03a0_u Rydberg state converging to the A\u2009 ^2\u03a0_u ion probably also contributes to autoionization in the d\u2009 ^1\u03a0_g state spectrum. We also show that autoionizing H and J\u2009 ^3\u03a0_u Rydberg states of O_2 converging to the a\u2009 ^4\u03a0_u and A\u2009 ^2\u03a0_u ionic thresholds, respectively, may play a previously unsuspected role in the C\u2009 ^3\u03a0_g state one\u2010color REMPI spectra. We discuss multiplet\u2010specific (spin\u2010dependent) effects via comparison of these results with recent experimental and theoretical studies of O_2 C\u2009 ^3\u03a0_g photoionization.", "date": "1990-05-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "92", "number": "9", "publisher": "American Institute of Physics", "pagerange": "5319-5327", "id_number": "CaltechAUTHORS:20151028-114730778", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114730778", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG03-87ER60513" }, { "agency": "Department of Education Fellowship" } ] }, "other_numbering_system": { "items": [ { "id": "8015", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.458511", "primary_object": { "basename": "1.458511.pdf", "url": "https://authors.library.caltech.edu/records/tzwj0-fqx87/files/1.458511.pdf" }, "resource_type": "article", "pub_year": "1990", "author_list": "Stephens, J. A.; Braunstein, M.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/rvxnz-hxb33", "eprint_id": 61643, "eprint_status": "archive", "datestamp": "2023-08-19 22:40:57", "lastmod": "2023-10-25 15:37:48", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Braunstein-M", "name": { "family": "Braunstein", "given": "M." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Studies of valence shell photoionization of Cl_2", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1990 American Institute of Physics. \n\n(Received 16 October 1989; accepted 4 January 1990) \n\nThis work was supported by a grant from the National Science Foundation (CHE-8521391). We also acknowledge use of resources of the San Diego SuperComputer Center, which is supported by the National Science Foundation, and the Air Force SuperComputer Center-Kirtland. One of us (M.B.) would like to acknowledge support from a Department of Education Graduate Fellowship and would also like to thank Dr. J. A. Stephens for providing data on atomic chlorine phase shifts.\n\nPublished - 1.457705.pdf
", "abstract": "We report photoionization cross sections and photoelectron angular distributions for the 5\u03c3_g , 2\u03c0_u and 2\u03c0_g orbitals of Cl_2 from threshold to \u223c20 eV photoelectron energy obtained using Hartree\u2013Fock photoelectron orbitals. These studies were motivated by recent (2+1) resonance enhanced multiphoton ionization (REMPI) experiments via the 2\u2009^1\u03a0_g (2\u03c0^3_g 4s\u03c3_g ) state which show strong non\u2010Franck\u2013Condon effects in the ion vibrational distribution suggesting that shape and/or autoionizing resonances may play a role near threshold. Previous single\u2010photon experiments on the valence orbitals of Cl_2 do not give a consistent picture of these cross sections at low energies. Our results show that there is a shape resonance in the k\u03c0_u continuum. However, preliminary studies show that these \u03c0_u cross sections have almost no dependence on internuclear distance and could not be the cause of non\u2010Franck\u2013Condon effects observed in the REMPI experiments.", "date": "1990-04-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "92", "number": "8", "publisher": "American Institute of Physics", "pagerange": "4887-4892", "id_number": "CaltechAUTHORS:20151028-114731057", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114731057", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8521391" }, { "agency": "Air Force SuperComputer Center-Kirtland" }, { "agency": "Department of Education Graduate Fellowship" } ] }, "doi": "10.1063/1.457705", "primary_object": { "basename": "1.457705.pdf", "url": "https://authors.library.caltech.edu/records/rvxnz-hxb33/files/1.457705.pdf" }, "resource_type": "article", "pub_year": "1990", "author_list": "Braunstein, M. and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/dv8jb-0p522", "eprint_id": 61644, "eprint_status": "archive", "datestamp": "2023-08-19 22:40:12", "lastmod": "2024-01-13 16:26:46", "type": "book_section", "metadata_visibility": "show", "creators": { "items": [ { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Braunstein-M", "name": { "family": "Braunstein", "given": "M." } }, { "id": "Rudolph-H", "name": { "family": "Rudolph", "given": "H." } }, { "id": "Stephens-J-A", "name": { "family": "Stephens", "given": "J. A." } }, { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } }, { "id": "Lynch-D-L", "name": { "family": "Lynch", "given": "D. L." } } ] }, "title": "Photoelectron spectroscopy of excited molecular states", "ispublished": "unpub", "full_text_status": "public", "note": "\u00a9 1990 American Institute of Physics. \n\nWork at the California Institute of Technology was supported by grants from the National Science Foundation (CHE-8521391), Air Force Office of Scientific Research (Contract No. 87-0039), and the Office of Health and Environmental Research of the U. S. Department of Energy (DE-FG03-87ER60513) and made use of the resources of the San Diego Supercomputer Center.\n\nPublished - 1.39176.pdf
", "abstract": "Results of studies of ion rotational and vibrational distributions for resonance enhanced multiphoton ionization are discussed.", "date": "1990-04-01", "date_type": "published", "publisher": "American Institute of Physics", "id_number": "CaltechAUTHORS:20151028-114731324", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114731324", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG03-87ER60513" } ] }, "doi": "10.1063/1.39176", "primary_object": { "basename": "1.39176.pdf", "url": "https://authors.library.caltech.edu/records/dv8jb-0p522/files/1.39176.pdf" }, "resource_type": "book_section", "pub_year": "1990", "author_list": "McKoy, V.; Braunstein, M.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/h2qmm-9z086", "eprint_id": 61641, "eprint_status": "archive", "datestamp": "2023-08-19 22:33:46", "lastmod": "2023-10-25 15:37:43", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "da-Silva-A-J-R", "name": { "family": "da Silva", "given": "Ant\u00f4nio J. R." } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "Marco A. P." } }, { "id": "Brescansin-L-M", "name": { "family": "Brescansin", "given": "Luiz M." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Schwinger multichannel method: A study of a Feshbach resonance in e-H_2 collisions", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1990 American Physical Society. \n\n(Received 29 June 1989; revised manuscript received 27 December 1989) \n\nThis work was supported by the Brazilian agency Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq) and the National Science Foundation (NSF) through the U.S.-Brazil Scientific Cooperative Program. M.A.P.L. and L.M.B. acknowledge financial support from CNPq. V.M. also acknowledges support from the NSF under Grant No. PHY-8604242, from U.S. Army Research Office under Contract No. DAAL03-86-K-0140, and from Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior (CAPES). M.A.P.L. and V.M. thank Professor J. R. Leite and the Institute of Physics of the University of Sao Paulo for their kind hospitality.\n\nPublished - PhysRevA.41.2903.pdf
", "abstract": "We present results of the application of the Schwinger multichannel method to study the role of Feshbach resonances on the elastic and electronic excitation cross sections in e-H_2 collisions. Using a ^2\u03a3_g^+2 resonance associated with the a ^3\u03a3^+_g and E^1\u03a3^+_g states of H_2 as an example, we quantitatively illustrate the dramatic influence of open channels on the decay of such Feshbach resonances in electron-molecule collisions.", "date": "1990-03-01", "date_type": "published", "publication": "Physical Review A", "volume": "41", "number": "5", "publisher": "American Physical Society", "pagerange": "2903-2905", "id_number": "CaltechAUTHORS:20151028-114730502", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114730502", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq)" }, { "agency": "NSF", "grant_number": "PHY-8604242" }, { "agency": "Army Research Office (ARO)", "grant_number": "DAAL03-86-K-0140" }, { "agency": "Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior (CAPES)" } ] }, "doi": "10.1103/PhysRevA.41.2903", "primary_object": { "basename": "PhysRevA.41.2903.pdf", "url": "https://authors.library.caltech.edu/records/h2qmm-9z086/files/PhysRevA.41.2903.pdf" }, "resource_type": "article", "pub_year": "1990", "author_list": "da Silva, Ant\u00f4nio J. R.; Lima, Marco A. P.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/cpnk0-rdx55", "eprint_id": 61639, "eprint_status": "archive", "datestamp": "2023-08-19 22:24:53", "lastmod": "2023-10-25 15:36:48", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "Marco A. P." } }, { "id": "Brescansin-L-M", "name": { "family": "Brescansin", "given": "Luiz M." } }, { "id": "da-Silva-A-J-R", "name": { "family": "da Silva", "given": "Ant\u00f4nio J. R." } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Applications of the Schwinger multichannel method to electron-molecule collisions", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1990 American Physical Society. \n\n(Received 24 July 1989) \n\nThis work was supported by the National Science Foundation under Grant No. PHY-860242 and by the Army Research Office under Contract No. DAAL03-86-K-0140. M.A.P.L., L.M.B., and V.M. also acknowledge support by the Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (Brazil) and the National Science Foundation through the U.S.-Brasil Scientific Cooperation Program. We also acknowledge use of resources of the San Diego SuperComputer Center, which is supported by the National Science Foundation.\n\nPublished - PhysRevA.41.327.pdf
", "abstract": "We discuss some recent developments in the implementation of the Schwinger multichannel method for electron-molecule collision calculations. The evaluation of matrix elements involving the operator VG^(+)_PV, previously accomplished by insertion of a Gaussian basis on either side of G^(+)_P, is now done by direct numerical quadrature. This approach avoids the necessity of very large Gaussian basis sets, allowing the size of the basis to reflect only the dynamical requirements of the scattering wave function. We find that the reduction in the required basis size results in improved efficiency, in spite of the additional numerical effort of performing the quadrature. Trial applications to electron-CH4 scattering in the static-exchange approximation and to electronic excitation of H_2 illustrate the excellent convergence characteristics of the procedure.", "date": "1990-01-01", "date_type": "published", "publication": "Physical Review A", "volume": "41", "number": "1", "publisher": "American Physical Society", "pagerange": "327-332", "id_number": "CaltechAUTHORS:20151028-114729754", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114729754", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "PHY-860242" }, { "agency": "Army Research Office (ARO)", "grant_number": "DAAL03-86-K-0140" }, { "agency": "Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq)" } ] }, "doi": "10.1103/PhysRevA.41.327", "primary_object": { "basename": "PhysRevA.41.327.pdf", "url": "https://authors.library.caltech.edu/records/cpnk0-rdx55/files/PhysRevA.41.327.pdf" }, "resource_type": "article", "pub_year": "1990", "author_list": "Lima, Marco A. P.; Brescansin, Luiz M.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/5zdf6-74h25", "eprint_id": 61636, "eprint_status": "archive", "datestamp": "2023-08-19 22:24:39", "lastmod": "2023-10-25 15:36:40", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Pritchard-H-P", "name": { "family": "Pritchard", "given": "H. P." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "M. A. P." } } ] }, "title": "Electronic excitation of H_2O by low-energy electron impact", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1990 American Physical Society. \n\n(Received 30 October 1989) \n\nH.P.P. wishes to acknowledge support from NASA's Graduate Researchers Fellowship Program. We also made use of the computational facilities at NASA-AMES Research Center, San Diego Supercomputing Center, and the Jet Propulsion Laboratory. This work was supported by the National Science Foundation under Grants No. PHY 860242 and No. PHY 8901515, and by the Army Research Office under Contract No. DAAL03-86-K-0140.\n\nPublished - PhysRevA.41.546.pdf
", "abstract": "Cross sections for electronic excitation of H_2O by low-energy electrons have been studied using the Schwinger multichannel method. Differential and integral cross sections for excitation of the (3a_1\u21923sa_1)^3A_1 dissociative state are reported for impact energies of 12, 15, and 20 eV. A comparison of the calculated integral cross sections with emission measurements for OH (A^2\u03a3^+) produced via dissociative electron-impact excitation of H_2O in this energy range is encouraging.", "date": "1990-01-01", "date_type": "published", "publication": "Physical Review A", "volume": "41", "number": "1", "publisher": "American Physical Society", "pagerange": "546-549", "id_number": "CaltechAUTHORS:20151028-114728928", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114728928", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NASA Graduate Student Research Fellowship" }, { "agency": "NSF", "grant_number": "PHY 860242" }, { "agency": "NSF", "grant_number": "PHY 8901515" }, { "agency": "Army Research Office (ARO)", "grant_number": "DAAL03-86-K-0140" } ] }, "doi": "10.1103/PhysRevA.41.546", "primary_object": { "basename": "PhysRevA.41.546.pdf", "url": "https://authors.library.caltech.edu/records/5zdf6-74h25/files/PhysRevA.41.546.pdf" }, "resource_type": "article", "pub_year": "1990", "author_list": "Pritchard, H. P.; McKoy, V.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/vvhnk-4hz88", "eprint_id": 61637, "eprint_status": "archive", "datestamp": "2023-08-19 22:24:44", "lastmod": "2023-10-25 15:36:43", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Schirmer-J", "name": { "family": "Schirmer", "given": "J." } }, { "id": "Braunstein-M", "name": { "family": "Braunstein", "given": "M." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Molecular K-shell photoionization cross sections in the relaxed-core Hartree-Fock approximation", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1990 American Physical Society. \n\n(Received 30 May 1989) \n\nThis material is based upon research supported by the National Science Foundation under Grant No. CHE85-21391. One of us (J.S.) wishes to express his gratitude for the hospitality given during his stay at Caltech's Laboratory of Chemical Physics. He also acknowledges funding by the German Federal Ministry for Research and Technology under the Contract No. 05 352AX-3. The authors acknowledge use of the resources of the San Diego Supercomputer Center which is supported by the National Science Foundation.\n\nPublished - PhysRevA.41.283.pdf
", "abstract": "The relaxed-core Hartree-Fock (RCHF) approach to the calculation of K-shell photoionization cross sections is analyzed and applied to K-shell single-hole ionization in CO. A direct method based on the Schwinger variational principle and single-center-expansion techniques is used to generate the continuum orbitals associated with the motion of the photoelectron in the direct and exchange potential of the relaxed ion. A method is presented for evaluating the N-electron transition moment, a step that has posed a considerable computational obstacle due to the lack of orthogonality between the frozen and relaxed orbitals in the initial and final N-electron states, respectively. Besides being very practical and efficient, this formulation establishes the distinction between the ''direct'' and ''conjugate'' part of the transition moment, introducing bound-free dipole and overlap integrals, respectively. Whereas for large photoelectron energies the conjugate terms can be neglected, they become important near threshold, contributing, for example, up to 30% to the 1s cross sections in CO. An analysis by means of low-order perturbation theory shows that the RCHF model correctly describes the effect of ionic relaxation, that is, essentially the screening of the 1s hole by the valence electrons. As a consequence the \u03c3* shape resonance is substantially shifted to higher energy and broadened compared with the frozen-core Hartree-Fock picture where the more attractive unscreened 1s-hole potentials are used. The remaining discrepancies with the experimental results are attributed to the neglect of target polarization in the RCHF model.", "date": "1990-01-01", "date_type": "published", "publication": "Physical Review A", "volume": "41", "number": "1", "publisher": "American Physical Society", "pagerange": "283-300", "id_number": "CaltechAUTHORS:20151028-114729177", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114729177", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE85-21391" }, { "agency": "Bundesministerium f\u00fcr Bildung und Forschung (BMBF)", "grant_number": "05 352AX-3" } ] }, "doi": "10.1103/PhysRevA.41.283", "primary_object": { "basename": "PhysRevA.41.283.pdf", "url": "https://authors.library.caltech.edu/records/vvhnk-4hz88/files/PhysRevA.41.283.pdf" }, "resource_type": "article", "pub_year": "1990", "author_list": "Schirmer, J.; Braunstein, M.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/8e03a-bd991", "eprint_id": 61638, "eprint_status": "archive", "datestamp": "2023-08-19 22:24:49", "lastmod": "2023-10-25 15:36:45", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lee-M-T", "name": { "family": "Lee", "given": "M.-T." } }, { "id": "Stephens-J-A", "name": { "family": "Stephens", "given": "J. A." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Photoionization of the 3\u03c3 and 1\u03c0 orbitals of CH", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1990 American Institute of Physics. \n\n(Received 9 August 1989; accepted 14 September 1989) \n\nThis work was supported by grants from the National Science Foundation (CHE-8521391), Air Force Office of Scientific Research (Contract No. 87-0039), and the Office of Health and Environmental Research of the U.S. Department of Energy (DE-FG03-87ER60513). We also acknowledge use of resources of the San Diego SuperComputer Center, which is supported by the National Science Foundation. One of us (L.M.T.) thanks Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo (FAPESP) for financial support and the Brazilian agency Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq) for a research fellowship. Contribution No. 8009.\n\nPublished - 1.458456.pdf
", "abstract": "We report the results of theoretical studies of photoionization cross sections and photoelectron angular distributions for the 3\u03c3 and 1\u03c0 levels of CH leading to the A\u2009^1\u03a0, a ^3\u03a0, and X\u2009^1\u03a3^+ molecular ions. The calculations employed multiplet\u2010specific Hartree\u2013Fock potentials and numerical photoelectron continuum orbitals, obtained using the iterative Schwinger variational method. Noticeable nonstatistical behavior of the cross sections is seen for the 3\u03c3 level near threshold, although deviations are not significant at higher photon energies. A comparison with some previous theoretical studies is made.", "date": "1990-01-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "92", "number": "1", "publisher": "American Institute of Physics", "pagerange": "536-540", "id_number": "CaltechAUTHORS:20151028-114729458", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114729458", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG03-87ER60513" }, { "agency": "Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo (FAPESP)" }, { "agency": "Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq)" } ] }, "other_numbering_system": { "items": [ { "id": "8009", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.458456", "primary_object": { "basename": "1.458456.pdf", "url": "https://authors.library.caltech.edu/records/8e03a-bd991/files/1.458456.pdf" }, "resource_type": "article", "pub_year": "1990", "author_list": "Lee, M.-T.; Stephens, J. A.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/t9axy-g1n24", "eprint_id": 62299, "eprint_status": "archive", "datestamp": "2023-08-19 22:14:48", "lastmod": "2024-01-13 16:28:26", "type": "book_section", "metadata_visibility": "show", "creators": { "items": [ { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Molecules in Intense Laser Fields", "ispublished": "unpub", "full_text_status": "restricted", "note": "\u00a9 1990 Springer. \n\nWork done by S. N. Dixit was performed under the auspices of the U.S. Department of Energy at Lawrence Livermore National Laboratory under contract W-7405-Eng-48. Work done by V. McKay was supported by grants from the National Science Foundation (CHE-8521291), the Air Force Office of Scientific Research (Contract No. 87-0039), and the Office of Health and Environmental Research, U. S. Department of Energy (DE-FG03-87ER60513).", "abstract": "Recent advances in tunable laser sources have stimulated a great deal of interest in the study of intense field-matter interaction physics. Whenever a molecule interacts with an intense radiation field, it can absorb multiple photons from the field and make a transition either to an excited state (excitation) or into the continuum (ionization). If the energy of an integral number of photons equals the energy difference between the initial and an excited state, the multiphoton process becomes resonant and its probability is greatly enhanced. The observation of such resonant enhanced processes requires considerably less intensity than that required for non-resonant processes. Several researchers have taken advantage of this resonance enhancement to study various aspects of resonant enhanced multiphoton ionization (REMPI) processes in molecules. Measurement of ionic and photoelectron spectra have illustrated features such as non-Franck-Condon effects in ionic vibrational branching ratios due to autoionization, shape resonances and Cooper minima, non-atomic effects in ionization of Rydberg states and competition between rotational and vibrational autoionization.", "date": "1990", "date_type": "published", "publisher": "Springer", "place_of_pub": "New York, NY", "pagerange": "509-512", "id_number": "CaltechAUTHORS:20151120-141428672", "isbn": "978-1-4757-9336-9", "book_title": "Atoms in Strong Fields", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151120-141428672", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Department of Energy (DOE)", "grant_number": "W-7405-ENG-48" }, { "agency": "NSF", "grant_number": "CHE-8521291" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG03-87ER60513" } ] }, "contributors": { "items": [ { "id": "Nicolaides-C-A", "name": { "family": "Nicolaides", "given": "Cleanthes A." } }, { "id": "Clark-C-W", "name": { "family": "Clark", "given": "Charles W." } }, { "id": "Nayfeh-M-H", "name": { "family": "Nayfeh", "given": "Munir H." } } ] }, "doi": "10.1007/978-1-4757-9334-5_29", "resource_type": "book_section", "pub_year": "1990", "author_list": "Dixit, S. N. and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/4prpv-cbv57", "eprint_id": 62358, "eprint_status": "archive", "datestamp": "2023-08-19 22:14:56", "lastmod": "2023-10-25 17:05:15", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Stephens-J-A", "name": { "family": "Stephens", "given": "J. A." } }, { "id": "Braunstein-M", "name": { "family": "Braunstein", "given": "M." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Rudolph-H", "name": { "family": "Rudolph", "given": "H." } }, { "id": "Lee-M-T", "name": { "family": "Lee", "given": "M. T." } } ] }, "title": "Non-Franck-Condon Effects Induced by Shape Resonances and Orbital Evolution in Resonance Enhanced Multiphoton Ionization of Small Molecules", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1989 IOP Publishing Ltd. \n\nReceived July 16, 1989; accepted October 27, 1989. \n\nContributed talk presented at the Ninth International Conference on Vacuum Ultraviolet Radiation Physics, Honolulu, Hawaii, July 17-21, 1989. Contribution No. 7978. \n\nThe authors are grateful to P. J. Miller and W. A. Chupka for permission to use their unpublished REM PI photoelectron spectra for the 0_2 d ^1n_g, state. This work was supported by grants from the National Science Foundation (CHE-8521391), Air Force Office of Scientific Research (Contract No. 87-0039), and the Office of Health and Environmental Research of the U.S. Department of Energy (DE-FG03-87ER60513). We also acknowledge use of resources of the San Diego SuperComputer Center, which is supported by the National Science Foundation.", "abstract": "We review and discuss some recent resonance enhanced multiphoton ionization (REMPI) studies of small molecules, emphasizing the role that shape resonances and Rydberg orbital evolution play in determining vibrational and rotational ion distributions. Strong non-Franck-Condon effects observed in ion vibrational distributions for REMPI of O_2 via the C ^3\u03a0_g and d ^1\u03a0_g Rydberg states are partially attributed to a \u03c3_u shape resonance, previously observed in ground state photoionization of diatomic molecules. Autoionization of repulsive valence states also induces non-Franck-Condon effects in these REMPI spectra. Significant non-Franck-Condon effects in molecular REMPI spectra also arise from a mechanism associated with rapid evolution of the resonantly populated Rydberg orbital with changing inter-nuclear distance. These effects should be most pronounced in diatomic hydrides, and are illustrated by theoretical predictions of vibrational and rotational ion distributions for REMPI of OH and CH via the D ^2\u03a3^\u2212 and E' ^2\u03a3^+ Rydberg states, respectively.", "date": "1990", "date_type": "published", "publication": "Physica Scripta", "volume": "41", "number": "4", "publisher": "IOP", "pagerange": "482-486", "id_number": "CaltechAUTHORS:20151124-092306020", "issn": "0031-8949", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151124-092306020", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG03-87ER60513" } ] }, "other_numbering_system": { "items": [ { "id": "7978", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1088/0031-8949/41/4/023", "resource_type": "article", "pub_year": "1990", "author_list": "Stephens, J. A.; Braunstein, M.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/2w797-nx194", "eprint_id": 62180, "eprint_status": "archive", "datestamp": "2023-08-19 22:14:41", "lastmod": "2023-10-25 16:56:13", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Braunstein-M", "name": { "family": "Braunstein", "given": "M." } }, { "id": "Rudolph-H", "name": { "family": "Rudolph", "given": "H." } }, { "id": "Stephens-J-A", "name": { "family": "Stephens", "given": "J. A." } }, { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } }, { "id": "Lynch-D-L", "name": { "family": "Lynch", "given": "D. L." } } ] }, "title": "Photoelectron spectroscopy of excited molecular states", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1990 Elsevier Science Publishers B.V. \n\nWork at the California Institute of Technology was supported by grants from the National Science Foundation (CHE-8521391), Air Force Office of Scientific Research (Contract No. 87-0039), and the Office of Health and Environmental Research of the U. S. Department of Energy (DE-FG03-87ER60513) and made use of resources of the San Diego SuperComputer Center. Work at the Lawrence Livermore National Laboratory by SND was performed under the auspices of the U. S. Department of Energy Contract No. W-7405-ENG-48.", "abstract": "Resonance Enhanced Multiphoton Ionization (REMPI), coupled with high-resolution photoelectron spectroscopy, is becoming an important probe of the photoionization dynamics of molecular excited states at a quantum-state specific level. In this paper we will discuss some results of our studies of ionic rotational and vibrational distributions for REMPI of several small molecules such as H_2, O_2, NO, OH, and CH which illustrate some dynamically important features of these processes.", "date": "1990", "date_type": "published", "publication": "Journal of Electron Spectroscopy and Related Phenomena", "volume": "52", "publisher": "Elsevier", "pagerange": "597-612", "id_number": "CaltechAUTHORS:20151118-072213902", "issn": "0368-2048", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151118-072213902", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG03-87ER60513" }, { "agency": "Department of Energy (DOE)", "grant_number": "W-7405-ENG-48" } ] }, "doi": "10.1016/0368-2048(90)85051-A", "resource_type": "article", "pub_year": "1990", "author_list": "McKoy, V.; Braunstein, M.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/mq5ab-sht52", "eprint_id": 61336, "eprint_status": "archive", "datestamp": "2023-08-19 22:14:25", "lastmod": "2023-10-25 14:45:57", "type": "book_section", "metadata_visibility": "show", "creators": { "items": [ { "id": "Hipes-P-G", "name": { "family": "Hipes", "given": "Paul" } }, { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "Marco" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Studies of Electron-Molecule Collisions on the Mark IIIfp Hypercube", "ispublished": "unpub", "full_text_status": "public", "note": "\u00a9 1990 IEEE. \n\nIt is a pleasure to thank the following individuals for their encouragement and support: Don Austin of the Department of Energy; Terry Cole, Dave Curkendall, and Edith Huang of the Jet Propulsion Laboratory; and Geoffrey Fox, Paul Messina, and Heidi Lorens-Wirsba of the Caltech Concurrent Computation Program. Financial support by the Applied Mathematical Sciences Program of the Department of Energy, the Innovative Science and Technology Program of SDIO through the Army Research Office, the National Science Foundation, and the Jet Propulsion Laboratory is also gratefully acknowledged.\n\nPublished - 00555426.pdf
", "abstract": "We report on a distributed memory implementation and initial applications of a program for calculating electron-molecule collision cross sections. Runs on the Mark IIIfp hypercube show that large-grain MIMD machines are well suited for these applications. Some results of studies of e^--Si_2H_6 and e^--SiF_4 collisions will be discussed.", "date": "1990", "date_type": "published", "publisher": "IEEE Computer Society", "place_of_pub": "Los Alamitos, CA", "pagerange": "498-503", "id_number": "CaltechAUTHORS:20151020-124811295", "isbn": "0-8186-2113-3", "book_title": "Proceedings of the Fifth Distributed Memory Computing Conference", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151020-124811295", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Department of Energy (DOE)" }, { "agency": "Strategic Defense Initiative Organization (SDIO)" }, { "agency": "Army Research Office (ARO)" }, { "agency": "NSF" }, { "agency": "JPL" } ] }, "contributors": { "items": [ { "id": "Walker-D-W", "name": { "family": "Walker", "given": "David W." } }, { "id": "Stout-Q-F", "name": { "family": "Stout", "given": "Quentin F." } } ] }, "doi": "10.1109/DMCC.1990.555426", "primary_object": { "basename": "00555426.pdf", "url": "https://authors.library.caltech.edu/records/mq5ab-sht52/files/00555426.pdf" }, "resource_type": "book_section", "pub_year": "1990", "author_list": "Hipes, Paul; Winstead, Carl; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/3s9eh-5ea41", "eprint_id": 31725, "eprint_status": "archive", "datestamp": "2023-08-19 22:05:32", "lastmod": "2023-10-17 20:20:12", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rudolph-H", "name": { "family": "Rudolph", "given": "H." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Cooper minima and rotationally resolved resonance enhanced multiphoton ionization spectroscopy", "ispublished": "pub", "full_text_status": "public", "keywords": "MULTI\u2212PHOTON PROCESSES, RESONANCE, ENHANCEMENT, NITRIC OXIDE, PHOTOIONIZATION, AB INITIO CALCULATIONS, ROTATIONAL STATES, SPECTRAL RESOLUTION, RYDBERG STATES, BRANCHING RATIO", "note": "\u00a9 1989 American Institute of Physics. Received 18 September 1989; accepted 13 October 1989. The authors acknowledge support from the National Science Foundation (Grant No. CHE-8521391), Air Force Office of Scientific Research (Contract No. 87-0039), and the Office of Health and Environmental Research of the US.\nDepartment of Energy (Grant No. DE-FG03-87ER60513).\nWe also made use of resources of the San Diego SuperComputer\nCenter, which is supported by the National Science\nFoundation. H.R. gratefully acknowledges support from the\nNATO Science Fellowship Program (Denmark).\n\nPublished - RUDjcp89d.pdf
", "abstract": "We demonstrate that a Cooper minimum, close to threshold, in photoionization via an excited molecular Rydberg state can have a dramatic influence on the ionic rotational branching ratios. It is also shown that this behavior can be exploited to produce ions selectively in a specific rotational level. To illustrate this effect we present the results of ab initio calculations for (2+1\u2032) resonance enhanced multiphoton ionization via the O_(11) (23.5) branch of the H\u2009^2\u03a3^+(3d,4s) state of NO, where a Cooper minimum is found in l=3 of the k\u03c3 and k\u03c0 continua at photoelectron kinetic energies of 2.6 eV and 2.9 eV, respectively.", "date": "1989-12-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "91", "number": "12", "publisher": "American Institute of Physics", "pagerange": "7995-7997", "id_number": "CaltechAUTHORS:20120530-145357158", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120530-145357158", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE) Office of Health and Environmental Research", "grant_number": "DE-FG03-87ER60513" }, { "agency": "NSF" }, { "agency": "NATO Science Fellowship Program (Denmark)" } ] }, "collection": "CaltechAUTHORS", "doi": "10.1063/1.457219", "primary_object": { "basename": "RUDjcp89d.pdf", "url": "https://authors.library.caltech.edu/records/3s9eh-5ea41/files/RUDjcp89d.pdf" }, "resource_type": "article", "pub_year": "1989", "author_list": "Rudolph, H. and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/v3xpw-j2426", "eprint_id": 6536, "eprint_status": "archive", "datestamp": "2023-08-22 06:57:33", "lastmod": "2023-10-16 20:23:20", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Brescansin-L-M", "name": { "family": "Brescansin", "given": "Luiz M." } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "Marco A. P." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Cross sections for rotational excitation of CH_4 by 3\u201320-eV electrons", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91989 The American Physical Society. \n\nReceived 19 April 1989. \n\nL.M.B. acknowledges support from the Instituto de Estudos Avan\u00e7ados, Centro T\u00e9cnico Aeroespacial, S\u00e3o Jos\u00e9 dos Campos, S\u00e3o Paulo, Brasil. M.A.P.L. acknowledges support from the Universidade Estadual de Campinas, Campinas, S\u00e3o Paulo, Brasil. L.M.B. and M.A.P.L. also acknowledge financial support from Brazilian agency Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq). The work at the California Institute of Technology is supported by the National Science Foundation under Grant No. PHY-8604242 and the Innovative Science and Technology Program of the Strategic Defense Initiative Organization under U.S. Army Research Office Contract No. DAAL 03-86-K-0140.\n\nPublished - BREpra89.pdf
", "abstract": "We report calculated differential, integral, and momentum-transfer cross sections for rotational excitation of CH_4 by electron impact in the 3\u201320-eV energy range. These cross sections were derived from fixed-nuclei scattering amplitudes obtained using the Schwinger multichannel method. Our results represent the first rotational excitation cross sections obtained for a polyatomic molecule using entirely ab initio procedures. The cross sections agree well with those of earlier model-potential calculations. A comparison of these calculated cross sections with available experimental data is in general encouraging, but some discrepancies remain.", "date": "1989-11-15", "date_type": "published", "publication": "Physical Review A", "volume": "40", "number": "10", "publisher": "American Physical Society", "pagerange": "5577-5582", "id_number": "CaltechAUTHORS:BREpra89", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:BREpra89", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Instituto de Estudos Avan\u00e7ados, Centro T\u00e9cnico Aeroespacial" }, { "agency": "Universidade Estadual de Campinas" }, { "agency": "Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq)" }, { "agency": "NSF", "grant_number": "PHY-8604242" }, { "agency": "Strategic Defense Initiative Organization (SDIO)" }, { "agency": "Army Research Office (ARO)", "grant_number": "DAAL 03-86-K-0140" } ] }, "doi": "10.1103/PhysRevA.40.5577", "primary_object": { "basename": "BREpra89.pdf", "url": "https://authors.library.caltech.edu/records/v3xpw-j2426/files/BREpra89.pdf" }, "resource_type": "article", "pub_year": "1989", "author_list": "Brescansin, Luiz M.; Lima, Marco A. P.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/nrcj2-ve119", "eprint_id": 10901, "eprint_status": "archive", "datestamp": "2023-08-22 06:57:57", "lastmod": "2023-10-16 23:10:09", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Song-X", "name": { "family": "Song", "given": "Xinbei" } }, { "id": "Sekreta-E", "name": { "family": "Sekreta", "given": "Ellen" } }, { "id": "Reilly-J-P", "name": { "family": "Reilly", "given": "James P." } }, { "id": "Rudolph-H", "name": { "family": "Rudolph", "given": "H." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Dependence of NO rotational photoionization propensity rules on electron kinetic energy", "ispublished": "pub", "full_text_status": "public", "keywords": "NITRIC OXIDE, ROTATIONAL STATES, PHOTOELECTRON SPECTROSCOPY, PHOTOIONIZATION, RYDBERG STATES, INTERACTIONS, VIBRONIC STATES", "note": "Copyright \u00a9 1989 American Institute of Physics. \n\nReceived 1 May 1989; accepted 7 August 1989. \n\nThe research at Indiana University was supported by the National Science Foundation under Grant No. CHE-8800991. The research at the California Institute of Technology was supported by the National Science Foundation under Grant No. CHE-8521391, by AFOSR under Grant No. 87-0039, and by the Office of Health and Environmental Research of DOE (DE-FG03-87ER60513). The authors also acknowledge use of the resources of the San Diego SuperComputer Center which is supported by the National Science Foundation. H.R. and V.M. would like to thank Dr. H. Lefebvre-Brion and Dr. R. Cave for helpful discussions. H.R. gratefully acknowledges the support of the Danish Natural Science Research Council and a NATO Science Fellowship.", "abstract": "In order to study the effect of photoelectron kinetic energy on rotational photoionization propensity rules, rotationally resolved laser photoelectron spectra were measured for excitation of specific rovibronic levels in the D 2Sigma+ (3psigma) Rydberg state of NO and their subsequent ionization by radiation at several wavelengths. The measured and calculated ion rotational branching ratios both show a significant dependence on photoelectron energy. Comparison between experimental data and theoretical calculations suggests that a strong DeltaN=0 peak in the spectra is caused by an interaction between particular vibronic levels of the A 2Sigma+ (v=4) and D 2Sigma+ (v=0) Rydberg states.", "date": "1989-11-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "91", "number": "10", "publisher": "Journal of Chemical Physics", "pagerange": "6062-6070", "id_number": "CaltechAUTHORS:SONjcp89", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:SONjcp89", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1063/1.457424", "primary_object": { "basename": "SONjcp89.pdf", "url": "https://authors.library.caltech.edu/records/nrcj2-ve119/files/SONjcp89.pdf" }, "resource_type": "article", "pub_year": "1989", "author_list": "Song, Xinbei; Sekreta, Ellen; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/bqwp2-aqm93", "eprint_id": 12254, "eprint_status": "archive", "datestamp": "2023-08-22 06:56:58", "lastmod": "2023-10-17 16:38:33", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Dubs-R-L", "name": { "family": "Dubs", "given": "Richard L." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Molecular alignment from circular dichroic photoelectron angular distributions in (n+1) resonance enhanced multiphoton ionization", "ispublished": "pub", "full_text_status": "public", "keywords": "ALIGNMENT, DICHROISM, PHOTOELECTRON SPECTROSCOPY, ANGULAR DISTRIBUTION, RESONANCE, MULTI\u2212PHOTON PROCESSES, PHOTOIONIZATION, ORIENTATION, DATA ANALYSIS, EXCITED STATES, POLYATOMIC MOLECULES", "note": "Copyright \u00a9 1989 American Institute of Physics. \n\nReceived 22 May 1989; accepted 5 July 1989. \n\nOne of us (R.L.D.) gratefully acknowledges support under a National Research Council Resident Research Associateship. This work was supported by the National Science Foundation (Grant No. CHE-8521391), Air Force Office of Scientific Research (Contract No. 87-0039), and the Office of Health and Environmental Research of the U.S. Department of Energy.\n\nPublished - DUBjcp89.pdf
", "abstract": "The theory for determination of molecular alignment from circular dichroism in photoelectron angular distributions is generalized to treat the case in which the excitation polarization direction and the laboratory z axis do not coincide. A new method of data analysis is presented here. Alignment created by surface scattering or photofragmentation should be obtainable by these procedures. For studies of orientation with elliptically polarized excitation, differential cross sections at a given collection angle are found to be, to a good approximation, independent of excited-state alignment. Orientation can thus be obtained from differential cross sections by the methods developed by Kummel, Sitz, and Zare [J. Chem. Phys. 88, 6707 (1988)].", "date": "1989-11-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "91", "number": "9", "publisher": "American Institute of Physics", "pagerange": "5208-5211", "id_number": "CaltechAUTHORS:DUBjcp89", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:DUBjcp89", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "National Research Council" }, { "agency": "National Science Foundation", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research", "grant_number": "87-0039" }, { "agency": "Department of Energy" } ] }, "doi": "10.1063/1.457591", "primary_object": { "basename": "DUBjcp89.pdf", "url": "https://authors.library.caltech.edu/records/bqwp2-aqm93/files/DUBjcp89.pdf" }, "resource_type": "article", "pub_year": "1989", "author_list": "Dubs, Richard L. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/p0rjt-8ac47", "eprint_id": 31724, "eprint_status": "archive", "datestamp": "2023-08-19 21:50:16", "lastmod": "2023-10-17 20:20:10", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rudolph-H", "name": { "family": "Rudolph", "given": "H." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Rotationally resolved photoelectron angular distributions in resonance enhanced multiphoton ionization of NO", "ispublished": "pub", "full_text_status": "public", "keywords": "ROTATIONAL STATES, PHOTOELECTRON SPECTROSCOPY, ANGULAR DISTRIBUTION, RESONANCE, MULTI\u2212PHOTON PROCESSES, PHOTOIONIZATION, NITRIC OXIDE", "note": "\u00a9 1989 American Institute of Physics. Received 18 April 1989; accepted 5 May 1989. This material is based on research supported by the National Science Foundation under Grant No. CHE-8521391, by AFOSR under Grant. No. 87-0039 and by the Office of Health and Environmental Research of DOE (DE-FG03-\n87ER60513). The authors also acknowledge use of the resources\nof the San Diego Supercomputer which is supported\nby the National Science Foundation. H.R. gratefully acknowledges support from the NATO Science Fellowship\nProgramme.\n\nPublished - RUDjcp89c.pdf
", "abstract": "We report calculated ionic rotational branching ratios and associated photoelectron angular distributions for (1+1\u2032) resonance enhanced multiphoton ionization (REMPI) via the R_(21)(20.5), P_(21)+Q_(11)(25.5), and P_(11)(22.5) branches of the A\u2009^2\u2009\u03a3^+(3s\u03c3) state of NO. The branching ratios are dominated by even angular momentum transfer peaks, in agreement with the \u0394N+l=odd (\u0394N\u2261N+\u2212Ni ) selection rule. Whereas the calculated photoelectron angular distributions are very branch dependent alignment, the ionic branching ratios are found to be less so. The present calculated results agree well with the experimental results of Allendorf et al.", "date": "1989-08-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "91", "number": "4", "publisher": "American Institute of Physics", "pagerange": "2235-2238", "id_number": "CaltechAUTHORS:20120530-144040127", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120530-144040127", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE) Office of Health and Environmental Research", "grant_number": "DE-FG03-87ER60513" }, { "agency": "NATO Science Fellowship Programme" }, { "agency": "NSF" } ] }, "collection": "CaltechAUTHORS", "doi": "10.1063/1.457031", "primary_object": { "basename": "RUDjcp89c.pdf", "url": "https://authors.library.caltech.edu/records/p0rjt-8ac47/files/RUDjcp89c.pdf" }, "resource_type": "article", "pub_year": "1989", "author_list": "Rudolph, H. and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/9c5ha-vdq85", "eprint_id": 6532, "eprint_status": "archive", "datestamp": "2023-09-13 16:49:41", "lastmod": "2023-10-23 20:39:08", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } }, { "id": "Lynch-D-L", "name": { "family": "Lynch", "given": "D. L." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "B. V." } }, { "id": "Hazi-A-U", "name": { "family": "Hazi", "given": "A. U." } } ] }, "title": "Electronic autoionization and vibrational-state distributions in resonant multiphoton ionization of H2", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91989 The American Physical Society \n\nReceived 28 December 1988 \n\nWe acknowledge several useful discussions with T. Rescigno, L.A. Collins, and B.I. Schneider. Work done at the Lawrence Livermore National Laboratory, by S.N.D. and A.U.H., was performed under the auspices of the U.S. Department of Energy under Contract No. W-7405-ENG-48. Work done by B.V.M. was supported by grants from the National Science Foundation (No. CHE-8521391), the Air Force Office of Scientific Research (Contract No. 87-0039), and the Office of Health and Environmental Research, U.S. Department of Energy (No. DE-FG03-87ER60513). D.L.L. also acknowledges financial support from the National Science Foundation.", "abstract": "We investigate the effects of electronic autoionization on the vibrational branching ratios in resonant multiphoton ionization of H2. Ab initio calculations are performed to obtain the vibrational branching ratios for (3+1) resonant-enhanced multiphoton ionization (REMPI) of H2 via the C 1\u03a0u state. Our calculations include the effects of the dissociative 1\u03a0g(1\u03c3u1\u03c0u) autoionizing state and properly account for the interference between the direct and the indirect (autoionization) channels. We find that the direct and indirect amplitudes are comparable for excitation via the higher (vi\u22652) vibrational levels of the C state. Autoionization greatly enhances the branching ratios for \u0394v\u22600 transitions. These calculations underscore the necessity for a proper treatment of both the direct and indirect contributions in understanding the REMPI of molecules via autoionizing states.", "date": "1989-08-01", "date_type": "published", "publication": "Physical Review A", "volume": "40", "number": "3", "publisher": "Physical Review A", "pagerange": "1700-1703", "id_number": "CaltechAUTHORS:DIXpra89", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:DIXpra89", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.40.1700", "primary_object": { "basename": "DIXpra89.pdf", "url": "https://authors.library.caltech.edu/records/9c5ha-vdq85/files/DIXpra89.pdf" }, "resource_type": "article", "pub_year": "1989", "author_list": "Dixit, S. N.; Lynch, D. L.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/5j1fv-tq724", "eprint_id": 31637, "eprint_status": "archive", "datestamp": "2023-08-19 21:47:55", "lastmod": "2023-10-17 18:44:15", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rudolph-H", "name": { "family": "Rudolph", "given": "H." } }, { "id": "Stephens-J-A", "name": { "family": "Stephens", "given": "J. A." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Lee-M-T", "name": { "family": "Lee", "given": "M.-T." } } ] }, "title": "Vibrational state dependence of ionic rotational branching ratios in resonance enhanced multiphoton ionization of CH", "ispublished": "pub", "full_text_status": "public", "keywords": "Vibrartional states, Rotational states, Photoionization, Multi-photon processes, Resonance, Enhancement, Branching ratio, Energy dependence, Mehtylene radicals", "note": "\u00a9 1989 American Institute of Physics. Received 25 April 1989; accepted 12 May 1989. We would like to thank Professor W. Chupka for several helpful discussions. We acknowledge support from the National Science Foundation (Grant No. CHE-8521391), Air Force Office of Scientific Research (Contract No. 87-0039), and the Office of Health and Environmental Research of the\nU. S. Department of Energy (Grant No. DE-FG03-\n87ER60513). We also made use of resources of the San\nDiego SuperComputer Center, which is supported by the\nNational Science Foundation. H. R. gratefully acknowledges\nsupport from the NATO Science Fellowship Programme\n(Denmark).\n\nPublished - RUDjcp89b.pdf
", "abstract": "We show that rapid evolution of a Rydberg orbital with internuclear distance in a resonance enhanced multiphoton ionization (REMPI) process can have a profound influence on the production of molecular ions in alternative rotational states. This is illustrated by calculations of ionic rotational branching ratios for (2+1\u2032) REMPI via the O11 (20.5) branch of the E\u2032\u2009^2\u03a3^+(3p\u03c3) Rydberg state of CH. The rotational propensity rule for ionization changes from \u0394N=odd (\u0394N=N_+\u2212N_i) at lower vibrational excitation, as expected from the \u0394N+l=odd selection rule, to \u0394N=even at higher vibrational levels. This effect is expected to be quite general and should be most readily observable in diatomic hydrides.", "date": "1989-07-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "91", "number": "2", "publisher": "American Institute of Physics", "pagerange": "1374-1376", "id_number": "CaltechAUTHORS:20120524-134812860", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120524-134812860", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE) Office of Health and Environmental Research", "grant_number": "DE-FG03-87ER60513" } ] }, "doi": "10.1063/1.457161", "primary_object": { "basename": "RUDjcp89b.pdf", "url": "https://authors.library.caltech.edu/records/5j1fv-tq724/files/RUDjcp89b.pdf" }, "resource_type": "article", "pub_year": "1989", "author_list": "Rudolph, H.; Stephens, J. A.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/vk8nt-fkr27", "eprint_id": 62161, "eprint_status": "archive", "datestamp": "2023-08-19 21:47:39", "lastmod": "2023-10-25 16:55:04", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winstead-C", "name": { "family": "Winstead", "given": "Carl" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Metiu-H", "name": { "family": "Metiu", "given": "Horia" } } ] }, "title": "Determination of adsorbate orientation from symmetry rules in low-energy elastic electron scattering", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1989 Elsevier Science Publishers B.V. \n\nReceived 20 January 1989; accepted for publication 12 April 1989. \n\nThis work was supported by the Army Research Office and the Air Force Office for Scientific Research under contract DAA G29-85-K-0117 through the University of California at Santa Barbara.", "abstract": "In this Letter we describe a particular elastic-scattering experiment which is simple to perform and which establishes a connection between the scattering pattern and the orientation of a molecule adsorbed on a solid surface. This approach is illustrated by examining the cases of CO and C_2H_4.", "date": "1989-07-02", "date_type": "published", "publication": "Surface Science Letters", "volume": "217", "number": "3", "publisher": "Elsevier", "pagerange": "L442-L450", "id_number": "CaltechAUTHORS:20151117-105212395", "issn": "0167-2584", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151117-105212395", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Army Research Office (ARO)", "grant_number": "DAA G29-85-K-0117" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" } ] }, "other_numbering_system": { "items": [ { "id": "7910", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1016/0167-2584(89)90118-7", "resource_type": "article", "pub_year": "1989", "author_list": "Winstead, Carl; McKoy, Vincent; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/0ge9z-v2r31", "eprint_id": 31730, "eprint_status": "archive", "datestamp": "2023-08-19 21:47:00", "lastmod": "2023-10-17 20:20:24", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Braunstein-M", "name": { "family": "Braunstein", "given": "M." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Multiplet-specific shape resonant features in vibrationally resolved 3\u03c3_g photoionization of O_2", "ispublished": "pub", "full_text_status": "public", "keywords": "PHOTOIONIZATION, PHOTOELECTRON SPECTROSCOPY, VIBRATIONAL STATES, ANGULAR DISTRIBUTION, CROSS SECTIONS, OXYGEN, AUTOIONIZATION, RYDBERG STATES", "note": "\u00a9 1989 American Institute of Physics. Received 7 February 1989; accepted 21 March 1989. This material is based upon research supported by the National Science Foundation under Grant No. CHE85-21391. The authors also acknowledge use of the resources of the San Diego SuperComputer Center which is supported by the National Science Foundation.\n\nPublished - BRAjcp89e.pdf
", "abstract": "We report multiplet\u2010specific vibrationally resolved photoionization cross sections and photoelectron angular distributions for the 3\u03c3_g orbital of O_2 leading to the v^+=0\u20133 levels of the b^4\u03a3^\u2212_g and B^2\u03a3^\u2212_g states of O^+_2. These studies were motivated by recent work which shows significant nonstatistical behavior in the vibrationally unresolved spectrum at low photoelectron energies arising from the sensitivity of the k\u03c3_u shape resonance to the multiplet\u2010specific exchange potentials. In addition to the anticipated non\u2010Franck\u2013Condon vibrational distributions arising from the k\u03c3_u shape resonance, we also find substantial nonstatistical effects in our vibrationally resolved cross sections and particularly in our photoelectron angular distributions over a broad energy range. Extensive electronic autoionization due to Rydberg levels leading to the c^\u20094\u03a3^\u2212_u (2\u03c3^(\u22121)_u) ion makes it difficult to assess these effects in the available experimental data.", "date": "1989-07-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "91", "number": "1", "publisher": "American Institute of Physics", "pagerange": "150-154", "id_number": "CaltechAUTHORS:20120531-072128473", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120531-072128473", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE85-21391" } ] }, "collection": "CaltechAUTHORS", "doi": "10.1063/1.457493", "primary_object": { "basename": "BRAjcp89e.pdf", "url": "https://authors.library.caltech.edu/records/0ge9z-v2r31/files/BRAjcp89e.pdf" }, "resource_type": "article", "pub_year": "1989", "author_list": "Braunstein, M. and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/pezsq-gbh15", "eprint_id": 31729, "eprint_status": "archive", "datestamp": "2023-08-19 21:34:46", "lastmod": "2023-10-17 20:20:21", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Braunstein-M", "name": { "family": "Braunstein", "given": "M." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Smith-M-E", "name": { "family": "Smith", "given": "Maile E." } } ] }, "title": "Multiplet\u2010specific shape resonant features in 3\u03c3_g photoionization of O_2", "ispublished": "pub", "full_text_status": "public", "keywords": "OXYGEN, PHOTOIONIZATION, CROSS SECTIONS, PHOTOELECTRON SPECTROSCOPY, ANGULAR DISTRIBUTION", "note": "\u00a9 1989 American Institute of Physics. Received 5 December 1988; accepted 21 December 1988. This work is supported by the National Science Foundation\nunder Grant No. CHE8521391. The authors acknowledge\nuse of the resources of the San Diego SuperComputer.\nThe authors also thank Dr. C. L. Winstead for bringing the\nFeshbach-Fano Stieltjes moment theory results of his Ph.D.\nthesis to our attention.\n\nPublished - BRAjcp89d.pdf
", "abstract": "We report multiplet\u2010specific photoionization cross sections and photoelectron angular distributions for the 3\u03c3_g orbital of O_2 leading to the b\u2009^4\u03a3^\u2212_g and B\u2009^2\u03a3^\u2212_g ion states obtained using Hartree\u2013Fock photoelectron orbitals. These cross sections show significant nonstatistical behavior at low photoelectron energies which arises from the sensitivity of the k\u03c3_u shape resonance to the exchange potentials of these two molecular ions. Specifically, the oscillator strength associated with the shape resonance in the B^\u20092\u03a3^\u2212_g cross section is shifted to lower energy compared to that of the b^\u20094\u03a3^\u2212_g cross section. This shift gives rise to a quartet to doublet cross section ratio of more than 15:1 near threshold. These effects are difficult to assess in the measured cross sections due to the presence of strong autoionization features. Significant multiplet dependence is also seen in the calculated photoelectron angular distributions.", "date": "1989-04-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "90", "number": "8", "publisher": "American Institute of Physics", "pagerange": "3931-3936", "id_number": "CaltechAUTHORS:20120531-071108202", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120531-071108202", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE85-21391" } ] }, "collection": "CaltechAUTHORS", "doi": "10.1063/1.455803", "primary_object": { "basename": "BRAjcp89d.pdf", "url": "https://authors.library.caltech.edu/records/pezsq-gbh15/files/BRAjcp89d.pdf" }, "resource_type": "article", "pub_year": "1989", "author_list": "Braunstein, M.; McKoy, V.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/jmzhy-1tp10", "eprint_id": 6576, "eprint_status": "archive", "datestamp": "2023-08-22 06:20:47", "lastmod": "2023-10-16 20:24:46", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "M. A. P." } }, { "id": "Watari-K", "name": { "family": "Watari", "given": "K." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Polarization effects in low-energy e-CH4 collisions", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91989 The American Physical Society \n\nReceived 24 January 1989 \n\nThis work was supported by National Science Foundation Grant No. PHY-8604242, the Innovative Science and Technology Program of the Strategic Defense Initiative Office under Contract Np. DAAL03-86-K-0140 of the Army Research Office, and NASA-Ames Cooperative Agreement NCC 2-319. We also acknowledge use of computer resources of the NASA-Ames Research Center. M.A.P.L. and K.W. acknowledge support from Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (Brazil).", "abstract": "We have used the Schwinger multichannel formulation [Takatsuka and McKoy, Phys. Rev. A 24, 2473 (1981)] to carry out ab initio studies of the effects of polarization on the cross sections for elastic scattering of electrons by the polyatomic molecule CH4 for collision energies from 7.5 down to 0.02 eV. Although the closed-channel expansion through which polarization effects are included in this approach is not fully converged, the resulting cross sections do show a Ramsauer-Townsend minimum between 0.1 and 0.2 eV, about 0.3 eV below where it is seen experimentally. Our static-exchange cross sections show no Ramsauer-Townsend minimum. At the higher energy of 7.5 eV, where polarization effects are less significant, the calculated differential cross sections are in excellent agreement with the measured values. Differential cross sections are also shown at 3.0 eV.", "date": "1989-04-15", "date_type": "published", "publication": "Physical Review A", "volume": "39", "number": "8", "publisher": "Physical Review A", "pagerange": "4312-4315", "id_number": "CaltechAUTHORS:LIMpra89", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:LIMpra89", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.39.4312", "primary_object": { "basename": "LIMpra89.pdf", "url": "https://authors.library.caltech.edu/records/jmzhy-1tp10/files/LIMpra89.pdf" }, "resource_type": "article", "pub_year": "1989", "author_list": "Lima, M. A. P.; Watari, K.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/j3g2r-fw319", "eprint_id": 31722, "eprint_status": "archive", "datestamp": "2023-08-19 21:28:43", "lastmod": "2023-10-17 20:20:07", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rudolph-H", "name": { "family": "Rudolph", "given": "H." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } } ] }, "title": "Rotational branching ratios at low photoelectron energies in resonant enhanced multiphoton ionization of NO", "ispublished": "pub", "full_text_status": "public", "keywords": "NITRIC OXIDE, PHOTOELECTRON SPECTROSCOPY, PHOTOIONIZATION, MULTI\u2212PHOTON PROCESSES, BRANCHING RATIO, ROTATIONAL STATES", "note": "\u00a9 1989 American Institute of Physics. Received 13 July 1988; accepted 18 November 1988. This material is based on research supported by the National Science Foundation under Grant No. CHE-8521391, by AFOSR under Grant No. 87-0039, and by the Office of Health and Environmental Research of DOE (DE-FG03-\n87ER60513). The authors also acknowledge use of the resources\nof the San Diego SuperComputer Center which is supported by the National Science Foundation. Work done by S.N.D. was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract No. W-7405-Eng-48. H.R. gratefully acknowledges the support of the Danish Natural Science Research Council.\n\nPublished - RUDjcp89a.pdf
", "abstract": "We report calculated rotational branching ratios for very low energy (50 meV) photoelectrons resulting from (1+1\u2032) resonant enhanced multiphoton ionization (REMPI) via the J_i =1/2, 3/2, 5/2, and 7/2 levels of the P_(11) branch of the A\u2009^2\u03a3^+ (3s\u03c3) state of NO. Even angular momentum transfer (\u0394N\u2261N_+\u2212N_i) peaks are dominant in these rotational distributions, in agreement with the selection rule \u0394N+l=odd. Angular momentum coupling in the photoelectron wave function arising from the molecular ion potential leads to smaller but appreciable \u0394N=odd peaks. The calculated \u0394N=0 to \u0394N=+2 peak ratios show the same strong decrease when J_i increases from 1/2 to 3/2 as seen in the experimental zero\u2010kinetic\u2010energy (ZEKE) photoelectron spectra [Sander et al., Phys. Rev. A 36, 4543 (1987)], but do not show the rapid die\u2010off of the \u0394N\u22600 peaks for higher J_i observed experimentally. The calculated trend in the \u0394N=+2 vs \u0394N=0 peaks could be understood on the basis of simple angular momentum transfer arguments. These same arguments indicate that this trend in the \u0394N=0 and +2 peaks with increasing angular momentum is not generally expected in other branches. Spectra via the R_(21) (\u2009J) branch are presented to support this assertion. We also present photoelectron angular distributions which show a strong dependence on \u0394N reflecting the changing composition of the photoelectron wave function.", "date": "1989-03-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "90", "number": "5", "publisher": "American Institute of Physics", "pagerange": "2570-2574", "id_number": "CaltechAUTHORS:20120530-142259771", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120530-142259771", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE) Office of Health and Environmental Research", "grant_number": "DE-FG03-87ER60513" }, { "agency": "Department of Energy (DOE) Lawrence Livermore National Laboratory", "grant_number": "W-7405-Eng-48" }, { "agency": "Danish Natural Science Research Council" } ] }, "collection": "CaltechAUTHORS", "doi": "10.1063/1.455953", "primary_object": { "basename": "RUDjcp89a.pdf", "url": "https://authors.library.caltech.edu/records/j3g2r-fw319/files/RUDjcp89a.pdf" }, "resource_type": "article", "pub_year": "1989", "author_list": "Rudolph, H.; McKoy, V.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/evzn0-76y66", "eprint_id": 31728, "eprint_status": "archive", "datestamp": "2023-08-19 21:28:48", "lastmod": "2023-10-17 20:20:19", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Braunstein-M", "name": { "family": "Braunstein", "given": "M." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Shape resonance behavior in 1\u03c0_g photoionization of O_2", "ispublished": "pub", "full_text_status": "public", "keywords": "PHOTOIONIZATION, MULTI\u2212PHOTON PROCESSES, OXYGEN, RYDBERG STATES, VIBRATIONAL STATES, RESONANCE, PHOTOELECTRON SPECTROSCOPY, ANGULAR DISTRIBUTION, CROSS SECTIONS, BRANCHING RATIO", "note": "\u00a9 1989 American Institute of Physics. Received 10 October 1988; accepted 9 November 1988. This material is based upon research supported by the National Science Foundation under Grant No. CHE85-21391. The authors acknowledge use of the resources of the\nSan Diego SuperComputer Center which is supported by the\nNational Science Foundation. The authors also thank Dr. J.\nA. Stephens for helpful discussions and suggestions.\n\nPublished - BRAjcp89c.pdf
", "abstract": "We report calculations of vibrationally resolved cross sections and photoelectron angular distributions for photoionization of O_2 leading to the X^\u20092 \u03a0_g (\u03bd^+ =0\u20134) states of O^+_2 using Hartree\u2013Fock continuum photoelectron orbitals. These studies were motivated by recent results which show that a \u03c3_u shape resonance plays a dominant role in producing non\u2010Franck\u2013Condon vibrational distributions in resonant multiphoton ionization of O_2 via the C\u2009^3\u03a0_g (1\u03c0_g3s\u03c3_g) Rydberg state. In the present study, we investigate how this shape resonance influences photoionization dynamics in single\u2010photon ionization. Below 21 eV photon energy, we find significant non\u2010Franck\u2013Condon effects in the vibrational branching ratios as well as in the vibrationally resolved photoelectron angular distributions. Substantial autoionization hinders a direct comparison between theory and experiment.", "date": "1989-03-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "90", "number": "5", "publisher": "American Institute of Physics", "pagerange": "2575-2579", "id_number": "CaltechAUTHORS:20120531-065532856", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120531-065532856", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE85-21391" } ] }, "collection": "CaltechAUTHORS", "doi": "10.1063/1.455954", "primary_object": { "basename": "BRAjcp89c.pdf", "url": "https://authors.library.caltech.edu/records/evzn0-76y66/files/BRAjcp89c.pdf" }, "resource_type": "article", "pub_year": "1989", "author_list": "Braunstein, M. and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/8mh90-ryj36", "eprint_id": 6672, "eprint_status": "archive", "datestamp": "2023-08-22 06:18:20", "lastmod": "2023-10-16 20:28:07", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Pritchard-H-P", "name": { "family": "Pritchard", "given": "H. P." } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "M. A. P." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Studies of elastic e-NH3 collisions", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91989 The American Physical Society \n\nReceived 17 October 1988 \n\nThe research was supported by the National Science Foundation under Grant No. PHY-8604242, the Innovative Science and Technology Program of the Strategic Defense Initiative Organization under Contract No. DAAL03-86-K-0140 of the U.S. Army Research Office, and the NASA-Ames Cooperative Agreement NCC2-319. We acknowledge use of the computer resources of the NASA-Ames Research Center. M.A.P.L. also acknowledges support from Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq), Brazil.", "abstract": "We report differential and momentum-transfer cross sections for elastic scattering of electrons by NH3 for collision energies from 2.5 to 20 eV. These cross sections were obtained in the fixed-nuclei static-exchange approximation using the Schwinger variational principle. Although fixed-nuclei cross sections for electron\u2013polar-molecule collisions are inherently divergent at small angles, such results can provide useful estimates of the differential cross sections at intermediate and larger angles. The agreement at intermediate and larger scattering angles between the calculated and relative experimental cross sections, which are available at 8.5 and 15 eV, is good. The differential cross sections also show evidence of a weak d-wave enhancement around 8 eV. A significant feature seen in these cross sections, particularly at 15 and 20 eV, is their substantial backward peaking beyond 120\u00b0.", "date": "1989-03-01", "date_type": "published", "publication": "Physical Review A", "volume": "39", "number": "5", "publisher": "Physical Review A", "pagerange": "2392-2396", "id_number": "CaltechAUTHORS:PRIpra89", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:PRIpra89", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.39.2392", "primary_object": { "basename": "PRIpra89.pdf", "url": "https://authors.library.caltech.edu/records/8mh90-ryj36/files/PRIpra89.pdf" }, "resource_type": "article", "pub_year": "1989", "author_list": "Pritchard, H. P.; Lima, M. A. P.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/1vre5-j7531", "eprint_id": 6661, "eprint_status": "archive", "datestamp": "2023-08-22 06:16:51", "lastmod": "2023-10-16 20:27:42", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Stephens-J-A", "name": { "family": "Stephens", "given": "J. A." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Non-Franck-Condon Effects Induced by Orbital Evolution and Cooper Minima in Excited-State Photoionization of OH", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91989 The American Physical Society \n\nReceived 22 August 1988 \n\nThe authors acknowledge helpful discussions with S.N. Dixit at an early stage of this work. This work was supported by the National Science Foundation (Grant No. CHE-8521391), Air Force Office of Scientific Research (Contract No. 87-0039), and the Office of Health and Environmental Research of the U.S. Department of Energy (Grant No. DE-FG03-87ER60513). We also acknowledge use of the resources of the San Diego Supercomputer Center, which is supported by the National Science Foundation.", "abstract": "We show that strong non-Franck-Condon effects can arise from photoionization of molecular Rydberg orbitals which evolve rapidly with internuclear distance and display Cooper minima in their photoelectron spectrum. The non-Franck-Condon mechanism should be most pronounced in excited-state photoionization of diatomic hydrides. The mechanism is illustrated with specific ab initio predictions of ion vibrational distributions for a proposed (3 + 1) one-color or (2 + 1) two-color resonant multiphoton ionization measurement of OH via the D^2\u03a3-(1\u03c0^25\u03c3) state", "date": "1989-02-20", "date_type": "published", "publication": "Physical Review Letters", "volume": "62", "number": "8", "publisher": "American Physical Society", "pagerange": "889-892", "id_number": "CaltechAUTHORS:STEprl89", "issn": "0031-9007", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:STEprl89", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevLett.62.889", "primary_object": { "basename": "STEprl89.pdf", "url": "https://authors.library.caltech.edu/records/1vre5-j7531/files/STEprl89.pdf" }, "resource_type": "article", "pub_year": "1989", "author_list": "Stephens, J. A. and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/8kcjx-a2s42", "eprint_id": 31626, "eprint_status": "archive", "datestamp": "2023-08-19 21:25:35", "lastmod": "2023-10-17 18:43:50", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Braunstein-M", "name": { "family": "Braunstein", "given": "M." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Vibrational branching ratios and shape resonant photoionization dynamics in N_2O", "ispublished": "pub", "full_text_status": "public", "keywords": "VIBRATIONAL STATES, BRANCHING RATIO, PHOTOIONIZATION, NITROUS OXIDE, PHOTOELECTRON SPECTROSCOPY, RESONANCE", "note": "\u00a9 1989 American Institute of Physics.\n\nReceived 15 September 1988; accepted 28 October 1988.\nThis material is based upon research supported by the\nNational Science Foundation under Grant No.\nCHE8521391. The authors also acknowledge use of the resources\nof the San Diego SuperComputer Center which is\nsupported by the National Science Foundation. We would\nlike to thank Dr. E. Poliakoff of Boston University and Dr.\nT. Perrett at the National Bureau of Standards for their helpful\ndiscussions and for making the results of their experiments\navailable before publication. Finally, we thank Dr. A.\nD. McLean for providing us with SCF wave functions for\nN_2O at many geometries.\n\nPublished - BRAjcp89b.pdf
", "abstract": "Vibrational branching ratios and photoelectron asymmetry parameters for alternative vibrational modes in the photoionization of N_2O(7\u03c3^(\u22121)) have been studied using accurate photoelectron continuum orbitals. Earlier dispersed ionic fluorescence measurements [E. D. Poliakoff, M. H. Ho, M. G. White, and G. E. Leroi, Chem. Phys. Lett. 130, 91 (1986)] revealed strong non\u2010Franck\u2013Condon vibrational ion distributions for both the symmetric and antisymmetric stretching modes at low photoelectron energies. Our results establish that these features arise from a \u03c3 shape resonance which, based on its dependence on internuclear geometry, must be associated with the molecular framework as a whole and not with either of its fragments, N\u2013N or N\u2013O. This behavior accounts for the more pronounced deviations of the vibrational branching ratios from Franck\u2013Condon values observed in the symmetric than in the antisymmetric mode. The \u03c3 continuum also supports a second shape resonance at higher energy which does not influence the vibrational branching ratios but is quite evident in the photoelectron asymmetry parameters around a photon energy of 40 eV. These vibrationally resolved studies of the photoelectron spectra of this polyatomic system provide an interesting example of the rich shape resonant behavior that can be expected to arise in polyatomic molecules with their alternative vibrational modes.", "date": "1989-02-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "90", "number": "3", "publisher": "American Institute of Physics", "pagerange": "1535-1543", "id_number": "CaltechAUTHORS:20120524-085304474", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120524-085304474", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE8521391" } ] }, "doi": "10.1063/1.456096", "primary_object": { "basename": "BRAjcp89b.pdf", "url": "https://authors.library.caltech.edu/records/8kcjx-a2s42/files/BRAjcp89b.pdf" }, "resource_type": "article", "pub_year": "1989", "author_list": "Braunstein, M. and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/s7b81-y2q32", "eprint_id": 31727, "eprint_status": "archive", "datestamp": "2023-08-19 21:21:45", "lastmod": "2023-10-17 20:20:17", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winniczek-J-W", "name": { "family": "Winniczek", "given": "J. W." } }, { "id": "Dubs-R-L", "name": { "family": "Dubs", "given": "R. L." } }, { "id": "Appling-J-R", "name": { "family": "Appling", "given": "J. R." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "White-M-G", "name": { "family": "White", "given": "M. G." } } ] }, "title": "A multiphoton ionization study of the photodissociation dynamics of the S_2 state of CH_3ONO", "ispublished": "pub", "full_text_status": "public", "keywords": "MULTI\u2212PHOTON PROCESSES, PHOTOIONIZATION, PHOTOELECTRON SPECTROSCOPY, ORGANIC NITROGEN COMPOUNDS, NITRIC OXIDE, CHEMICAL REACTION YIELD, ANGULAR DISTRIBUTION, PHOTOLYSIS", "note": "\u00a9 1989 American Institute of Physics. Received 1 August 1988; accepted 14 October 1988. J.W.W. and M.G.W. would like to thank Dr. Greg Hall for helpful discussions. The research at Brookhaven National Laboratory was supported under Contract No. DEAC02-76CH00016 with the U.S. Department of Energy and\nby its Division of Chemical Sciences, Office of Basic Energy\nSciences. Work at the California Institute of Technology was\nsupported by grants from the National Science Foundation\n(CHE-8521391 ), Air Force Office of Scientific Research\n(Contract No. 87-0039), and the Office of Health and Environmental Research of the U.S. Department of Energy\n(DE-FG03-87ER60513). R.L.D. and V.M. also acknowledge\nthe use of the resources of the San Diego Super Computer\nCenter, which is supported by the National Science\nFoundation.\n\nPublished - WINjcp89.pdf
", "abstract": "Two\u2010color (1+1) REMPI (resonantly enhanced multiphoton ionization) photoelectron spectroscopy is used to probe the NO photofragments produced by the UV photodissociation of methyl nitrite, i.e., CH_3ONO+h\u03bd\u2192CH_3ONO\u2217(S_2)\u2192CH_3O\u22c5(X)+NO(X, v, J). The photofragments are produced in their ground electronic states but with high rotational and translational energy. NO fragment angular distributions, rotational state distributions, and spatial alignment are determined by photoion and photoelectron detection. The initial state alignment is obtained by the CDAD (circularly dichroic angular distribution) technique for the first time. CDAD measurements for rotational levels with 35.5\u2264J\u226446.5 result in alignment parameters at the classical high\u2010J limit of A^(2)_0 =\u22120.4. This alignment is consistent with an ''impulsive'' dissociation mechanism in which photofragment recoil along the CH_3O\u2013NO bond imparts substantial rotational angular momentum to the NO molecule resulting in a high\u2010J state distribution and preferential rotation in the plane of dissociation. These measurements clearly establish the utility of the CDAD method for probing chemical processes in which spatial alignment plays an important role. Photoion angular distributions are used to probe correlations between the CH_3ONO transition dipole moment, NO fragment velocity, and angular momentum. These correlations reveal additional details of the photolysis mechanism.", "date": "1989-01-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "90", "number": "2", "publisher": "American Institute of Physics", "pagerange": "949-963", "id_number": "CaltechAUTHORS:20120530-153101110", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120530-153101110", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Department of Energy (DOE)", "grant_number": "DE-AC02-76CH00016" }, { "agency": "NSF", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE) Office of Health and Environmental Research", "grant_number": "DE-FG03-87ER60513" }, { "agency": "NSF" } ] }, "collection": "CaltechAUTHORS", "doi": "10.1063/1.456120", "primary_object": { "basename": "WINjcp89.pdf", "url": "https://authors.library.caltech.edu/records/s7b81-y2q32/files/WINjcp89.pdf" }, "resource_type": "article", "pub_year": "1989", "author_list": "Winniczek, J. W.; Dubs, R. L.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/j99wa-yxn41", "eprint_id": 12438, "eprint_status": "archive", "datestamp": "2023-08-22 06:14:00", "lastmod": "2023-10-17 16:59:05", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Braunstein-M", "name": { "family": "Braunstein", "given": "M." } }, { "id": "Stephens-J-A", "name": { "family": "Stephens", "given": "J. A." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Shape resonance and non-Franck\u2013Condon effects in (2+1) resonant enhanced multiphoton ionization of O_2 via the C3\u03a0g state", "ispublished": "pub", "full_text_status": "public", "keywords": "OXYGEN, PHOTOIONIZATION, MULTI\u2212PHOTON PROCESSES, PHOTOELECTRON SPECTROSCOPY, ANGULAR DISTRIBUTION, RYDBERG STATES, ELECTRON CORRELATION", "note": "Copyright \u00a9 1989 American Institute of Physics. \n\nReceived 1 August 1988; accepted 29 September 1988. \n\nThe authors acknowledge helpful discussions with Dr. Richard Dubs. This work was supported by grants from the National Science Foundation (CHE-8521391), Air Force Office of Scientific Research (Contract No. 87-0039), and the Office of Health and Environmental Research of the U.S. Department of Energy (DE-FG03-87ER60513). We also acknowledge use of resources of the San Diego Supercomputer Center, which is supported by the National Science Foundation.\n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 7822.\n\nPublished - BRAjcp89a.pdf
", "abstract": "We report vibrationally resolved photoelectron angular distributions for photoionization of the C3\u03a0g Rydberg state of O2. Comparison is made with recent experimental measurements of angular distributions which employ (2+1) resonant enhanced multiphoton ionization of the C3\u03a0g state. The present theory treats the process as single-photon ionization from an unaligned Rydberg state, and qualitatively accounts for much of the observed trends. Non-Franck\u2013Condon effects induced by the k\u03c3u shape resonance lead to a substantial dependence of the angular distributions on the vibrational state of the X2\u03a0g ion. Discrepancies between our theoretical results and experiment are qualitatively discussed and tentatively attributed to residual electron correlations.", "date": "1989-01-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "90", "number": "2", "publisher": "American Institute of Physics", "pagerange": "633-640", "id_number": "CaltechAUTHORS:BRAjcp89a", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:BRAjcp89a", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG03-87ER60513" } ] }, "collection": "CaltechAUTHORS", "other_numbering_system": { "items": [ { "id": "7822", "name": "Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.456142", "primary_object": { "basename": "BRAjcp89a.pdf", "url": "https://authors.library.caltech.edu/records/j99wa-yxn41/files/BRAjcp89a.pdf" }, "resource_type": "article", "pub_year": "1989", "author_list": "Braunstein, M.; Stephens, J. A.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/d45ta-g3457", "eprint_id": 6580, "eprint_status": "archive", "datestamp": "2023-08-22 06:04:41", "lastmod": "2023-10-16 20:24:55", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "M. A. P." } }, { "id": "Gibson-T-L", "name": { "family": "Gibson", "given": "T. L." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Huo-W-M", "name": { "family": "Huo", "given": "W. M." } } ] }, "title": "Cross sections for excitation of the b3\u03a3u+, a3\u03a3g+, and c3\u03a0u states of H2 by low-energy electrons", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91988 The American Physical Society \n\nReceived 11 April 1988 \n\nThe authors would like to thank Dr. Barry Schneider and Dr. Lee Collins for many helpful discussions. This material is based upon research supported by the National Science Foundation under Grant No. PHY-8604242, NASA-Ames Cooperative Agreement No. NCC 2-319, and by the Innovative Science and Technoogy Program of the Strategic Defense Initiative Organization under U.S. Army Research Office, Department of the Army ARO Contract No. DAAL 03-86-K-0140. We also acknowledge use of the computer resources of NASA-Ames Research Center and the National Center for Atmospheric Research. One of us (V.M.) would like to thank the Brazilian agencies Coordenac\u00e3o de Aperfeicoamento de Pessoal do Ensino Superior (CAPES) and Financiadora de Estudos e Projetos (FINEP) for financial support while this manuscript was being written. Two of the authors (V.M. and M.A.P.L.) thank Jos\u00e9 R. Leite and the Instituto de Fisica, Universidade de S\u00e3o Paulo for their kind hospitality during their visit. One of us (M.A.P.L.) also acknowledges financial support from Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq).", "abstract": "We used a multichannel extension of the Schwinger variational principle [K. Takatsuka and V. McKoy, Phys. Rev. A 24, 2473 (1981)] to study the cross sections for excitation of the X 1 \u03a3g+\u2192b 3\u03a3u+, a 3\u03a3g+, and c3\u03a0u transitions in H2 by low-energy electrons. These cross sections were obtained with two open channels for each transition and for energies near threshold to 30 eV. The results for the b3\u03a3u+ and a 3\u03a3g+ states agree quite well with available experimental data. However, the cross sections for excitation of the c 3\u03a0u state differ significantly from the measured values at the two energies, 20 and 30 eV, where data are available.", "date": "1988-11-01", "date_type": "published", "publication": "Physical Review A", "volume": "38", "number": "9", "publisher": "Physical Review A", "pagerange": "4527-4536", "id_number": "CaltechAUTHORS:LIMpra88b", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:LIMpra88b", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.38.4527", "primary_object": { "basename": "LIMpra88b.pdf", "url": "https://authors.library.caltech.edu/records/d45ta-g3457/files/LIMpra88b.pdf" }, "resource_type": "article", "pub_year": "1988", "author_list": "Lima, M. A. P.; Gibson, T. L.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/eazpn-vre79", "eprint_id": 12374, "eprint_status": "archive", "datestamp": "2023-08-22 06:01:05", "lastmod": "2023-10-17 16:43:02", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Stephens-J-A", "name": { "family": "Stephens", "given": "J. A." } }, { "id": "Braunstein-M", "name": { "family": "Braunstein", "given": "M." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Shape-resonance-induced non-Franck\u2013Condon effects in (2+1) resonance enhanced multiphoton ionization of the C 3\u03a0g state of O2", "ispublished": "pub", "full_text_status": "public", "keywords": "OXYGEN, MULTI\u2212PHOTON PROCESSES, PHOTOIONIZATION, PHOTOELECTRON SPECTROSCOPY, FRANCK\u2212CONDON PRINCIPLE, RYDBERG STATES, VIBRATIONAL STATES, BRANCHING RATIO, ELECTRON CORRELATION", "note": "Copyright \u00a9 1988 American Institute of Physics. \n\nReceived 16 May 1988; accepted 6 July 1988. \n\nThe authors gratefully acknowledge helpful discussions with Sham Dixit. This work was supported by grants from the National Science Foundation (CHE-8521391), Air Force Office of Scientific Research (Contract No. 87-0039), and the Office of Health and Environmental Research of the U.S. Department of Energy (DE-FG03-87ER60513). We also acknowledge use of resources of the San Diego Supercomputer Center, which is supported by the National Science Foundation. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 7777.\n\nPublished - STEjcp88b.pdf
", "abstract": "We show that strong non-Franck\u2013Condon effects observed in (2+1) resonance enhanced multiphoton ionization of the C 3Pig state of O2 are due to the ksigmau shape resonance previously observed in single-photon studies of diatomic molecules. Calculated vibrational branching ratios for the v=2,3 levels of the C 3\u03a0g state are in reasonable agreement with experiment. Certain discrepancies remain in comparing theoretical results with the measured spectra, and possible electron-correlation effects which underly this are discussed.", "date": "1988-09-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "89", "number": "6", "publisher": "American Institute of Physics", "pagerange": "3923-3925", "id_number": "CaltechAUTHORS:STEjcp88b", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:STEjcp88b", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG03-87ER60513" } ] }, "other_numbering_system": { "items": [ { "id": "7777", "name": "Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.454869", "primary_object": { "basename": "STEjcp88b.pdf", "url": "https://authors.library.caltech.edu/records/eazpn-vre79/files/STEjcp88b.pdf" }, "resource_type": "article", "pub_year": "1988", "author_list": "Stephens, J. A.; Braunstein, M.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/5d785-qr389", "eprint_id": 31746, "eprint_status": "archive", "datestamp": "2023-08-19 20:53:51", "lastmod": "2023-10-17 20:20:56", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Braunstein-M", "name": { "family": "Braunstein", "given": "M." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Machado-L-E", "name": { "family": "Machado", "given": "L. E." } }, { "id": "Brescansin-L-M", "name": { "family": "Brescansin", "given": "L. M." } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "M. A. P." } } ] }, "title": "Studies of the photoionization cross sections of CH_4", "ispublished": "pub", "full_text_status": "public", "keywords": "METHANE, PHOTOIONIZATION, CROSS SECTIONS, ASYMMETRY COEFFICIENTS, PHOTOELECTRON SPECTROSCOPY", "note": "\u00a9 1988 American Institute of Physics. Received 11 April 1988; accepted 24 May 1988. This material is based upon research supported by the National Science Foundation under Grant No.\nCHE8521391 and the U. S.-Brazil Science Cooperative Program\nunder Grant No. INT82-19691. We also acknowledge\nuse of the resources of the San Diego SuperComputer Center.\nThe authors thank Dr. J. A. Stephens for many helpful\ndiscussions, and for making available results of earlier multiple\nscattering calculations on methane.\n\nPublished - BRAjcp88.pdf
", "abstract": "We present cross sections and asymmetry parameters for photoionization of the 1t_2 orbital of CH_4 using static\u2010exchange continuum orbitals of CH^+_4 to represent the photoelectron wave function. The calculations are done in the fixed\u2010nuclei approximation at a single internuclear geometry. To approximate the near\u2010threshold behavior of these cross sections, we assumed that the photoelectron spectrum is a composite of three electronic bands associated with the Jahn\u2013Teller components of the distorted ion. The resulting cross sections reproduce the sharp rise seen at threshold in the experimental data and are in good agreement with experiment at higher energy. The agreement between the calculated and measured photoelectron asymmetry parameters is, however, less satisfactory.", "date": "1988-09-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "89", "number": "5", "publisher": "American Institute of Physics", "pagerange": "2998-3001", "id_number": "CaltechAUTHORS:20120531-113832942", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120531-113832942", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE85-21391" }, { "agency": "U. S.-Brazil Science Cooperative Program", "grant_number": "INT82-19691" } ] }, "collection": "CaltechAUTHORS", "doi": "10.1063/1.455006", "primary_object": { "basename": "BRAjcp88.pdf", "url": "https://authors.library.caltech.edu/records/5d785-qr389/files/BRAjcp88.pdf" }, "resource_type": "article", "pub_year": "1988", "author_list": "Braunstein, M.; McKoy, V.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/e0fn8-hf002", "eprint_id": 6579, "eprint_status": "archive", "datestamp": "2023-08-22 05:54:58", "lastmod": "2023-10-16 20:24:53", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "M. A. P." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Aspects of the Schwinger multichannel variational formulation", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91988 The American Physical Society \n\nReceived 10 December 1987 \n\nThe authors would like to thank Dr. Z.P. Luo, Dr. K. Watari, and Dr. B. Schneider for stimulating discussions concerning some aspects of this work. The work at the California Institute of Technology was supported by the National Science Foundation under Grant No. PHY-86-04242. One of us (M.A.P.L.) thanks the Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq) (Brazil) for partial support.", "abstract": "We present a discussion which should be helpful in clarifying some key steps in the formulation of a multichannel extension of Schwinger's variational principle for electron-molecule collisions [K. Takatsuka and V. McKoy, Phys. Rev. A 30, 1734 (1984)].", "date": "1988-07-01", "date_type": "published", "publication": "Physical Review A", "volume": "38", "number": "1", "publisher": "Physical Review A", "pagerange": "501-503", "id_number": "CaltechAUTHORS:LIMpra88a", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:LIMpra88a", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.38.501", "primary_object": { "basename": "LIMpra88a.pdf", "url": "https://authors.library.caltech.edu/records/e0fn8-hf002/files/LIMpra88a.pdf" }, "resource_type": "article", "pub_year": "1988", "author_list": "Lima, M. A. P. and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/n2867-45q05", "eprint_id": 62175, "eprint_status": "archive", "datestamp": "2023-08-19 20:41:59", "lastmod": "2023-10-25 16:56:05", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lynch-D-L", "name": { "family": "Lynch", "given": "D. L." } }, { "id": "Schneider-B-I", "name": { "family": "Schneider", "given": "B. I." } }, { "id": "Collins-L-A", "name": { "family": "Collins", "given": "L. A." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Huo-W-M", "name": { "family": "Huo", "given": "W. M." } } ] }, "title": "Vibrationally resolved studies of the 2\u03c0 photoionization of NO", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1988 Elsevier Science Publishers B.V. \n\nReceived 31 March 1988. \n\nThe authors would like to thank S.H. Southworth, A.C. Parr, J.E. Bardis, and J.L. Dehmer for helpful discussions and access to their experimental results prior to publication. Work at the California Institute of Technology was supported by NSF Grant number CHE 85.", "abstract": "We report the results of studies of the vibrationally resolved photoelectron angular distributions and vibrational branching ratios for 2\u03c0 photoionization of NO leading to the X ^1\u03a3^+ state of NO^+. These results were obtained using single-particle frozen-core Hartree-Fock continuum functions for the photoelectron. These studies assess the role of the k\u03c3 shape resonance in the 11\u201318 eV photon energy range where broad non-Franck-Condon structure has been observed. In addition we demonstrate the importance of obtaining both the photoelectron angular distributions as well as the total cross sections in elucidating the relevant resonance features.", "date": "1988-06-24", "date_type": "published", "publication": "Chemical Physics Letters", "volume": "147", "number": "6", "publisher": "Elsevier", "pagerange": "529-534", "id_number": "CaltechAUTHORS:20151117-122647005", "issn": "0009-2614", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151117-122647005", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE 85" } ] }, "doi": "10.1016/0009-2614(88)80262-8", "resource_type": "article", "pub_year": "1988", "author_list": "Lynch, D. L.; Schneider, B. I.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/ysx5q-v4m68", "eprint_id": 12040, "eprint_status": "archive", "datestamp": "2023-08-22 05:53:35", "lastmod": "2023-10-17 16:29:19", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Nagano-S", "name": { "family": "Nagano", "given": "S." } }, { "id": "Luo-Z-P", "name": { "family": "Luo", "given": "Z.-P." } }, { "id": "Metiu-H", "name": { "family": "Metiu", "given": "H." } }, { "id": "Huo-W-M", "name": { "family": "Huo", "given": "W. M." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Electron scattering distributions as a probe of adsorbate orientation: CO and N2", "ispublished": "pub", "full_text_status": "public", "keywords": "ELECTRON\u2212MOLECULE COLLISIONS, ANGULAR DISTRIBUTION, ELASTIC SCATTERING, CARBON MONOXIDE, NITROGEN, ORIENTATION, ADSORPTION", "note": "Copyright \u00a9 1988 American Institute of Physics. \n\n\nReceived 4 September 1987; accepted 12 February 1988. \n\nThis work was supported by the Army Research Office and the Air Force Office of Scientific Research.\n\nPublished - NAGjcp88.pdf
", "abstract": "We calculate the differential cross section for elastic electron scattering by adsorbed CO and N2. The dependence of this cross section on the azimuthal angle of detection depends on the molecular orientation and can be used to differentiate between a molecule lying flat on the surface, a tilted molecule, and an upright one. For molecules lying flat on the surface the orientation of the molecular axis and of the C and O atoms with respect to the plane of incidence of the electron can be determined.", "date": "1988-06-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "88", "number": "12", "publisher": "American Institute of Physics", "pagerange": "7970-7974", "id_number": "CaltechAUTHORS:NAGjcp88", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:NAGjcp88", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Army Research Office" }, { "agency": "Air Force Office of Scientific Research" } ] }, "doi": "10.1063/1.454254", "primary_object": { "basename": "NAGjcp88.pdf", "url": "https://authors.library.caltech.edu/records/ysx5q-v4m68/files/NAGjcp88.pdf" }, "resource_type": "article", "pub_year": "1988", "author_list": "Nagano, S.; Luo, Z.-P.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/msgwq-cvy20", "eprint_id": 6124, "eprint_status": "archive", "datestamp": "2023-08-22 05:53:10", "lastmod": "2023-10-16 20:09:00", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } }, { "id": "Levin-D-A", "name": { "family": "Levin", "given": "D. A." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "B. V." } } ] }, "title": "Resonant enhanced multiphoton ionization studies in atomic oxygen", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91988 The American Physical Society. \n\nReceived 11 December 1987. \n\nThis work was supported by the Sensors Office of the U.S. Strategic Defense Initiative Organization. The work was also supported in part under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract No. W-7405-ENG-48, and in part under the Department of Defense by the Institute for Defense Analyses under Contract No. MDA903-84-C-0031.", "abstract": "In this paper we analyze two-photon-resonant three-photon ionization of atomic oxygen via the 2p3(4S\u00b0)np3P0,1,2, and the 2p3(4S\u00b0)nf 3F2,3,4 states. The various atomic parameters required for calculating the resonant enhanced multiphoton ionization (REMPI) probabilities are obtained using quantum-defect theory. The infinite sums over nonresonant states are truncated at a finite number of terms. Our calculated two-photon excitation cross sections agree well with the results of other recent calculations and of experimental measurements. The photoionization cross section is calculated for various electron kinetic energies. The REMPI dynamics is analyzed by solving the density-matrix equations. This framework consistently takes into account the effects of saturation and ac Stark shifts. REMPI probability is seen to be quite sensitive to the initial detuning, the intensity, and the particular resonant state accessed. The photoionization cross sections also imply that due to the rapid falloff of the cross section, two-color REMPI schemes with a lower-frequency ionizing photon would increase the effective REMPI probability.", "date": "1988-06-01", "date_type": "published", "publication": "Physical Review A", "volume": "37", "number": "11", "publisher": "Physical Review A", "pagerange": "4220-4228", "id_number": "CaltechAUTHORS:DIXpra88", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:DIXpra88", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.37.4220", "primary_object": { "basename": "DIXpra88.pdf", "url": "https://authors.library.caltech.edu/records/msgwq-cvy20/files/DIXpra88.pdf" }, "resource_type": "article", "pub_year": "1988", "author_list": "Dixit, S. N.; Levin, D. A.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/pz0wt-mnw08", "eprint_id": 4193, "eprint_status": "archive", "datestamp": "2023-08-22 05:43:28", "lastmod": "2023-10-16 17:39:17", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Dubs-R-L", "name": { "family": "Dubs", "given": "Richard L." } }, { "id": "Smith-M-E", "name": { "family": "Smith", "given": "Maile E." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Studies of angle-resolved photoelectron spectra from oriented NiCO: A model for adsorbed CO", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91988 The American Physical Society. \n\nReceived 10 August 1987. \n\nThis work was supported by Grant No. CHE-85-21391 from the National Science Foundation. We also acknowledge use of the resources of the San Diego Supercomputer Center. One of us (R.L.D.) acknowledges support by the National Science Foundation.", "abstract": "We present a study of angle-resolved photoelectron spectra from oriented, linear NiCO. We address the question: How well do simple cluster models such as oriented NiCO simulate adsorbate molecules with respect to photoemission? The photoemission cross sections are obtained using Hartree-Fock electronic continuum orbitals. For the bonding 5\u03c3\u0303 orbital, we find oriented NiCO to be a better model than oriented CO. The large magnitude of the 5\u03c3\u0303 photoionization cross sections relative to the 4\u03c3\u0303 cross section cannot, however, be explained by our calculations without consideration of backscattering of the photoelectrons ejected \"downward\" into the detector.", "date": "1988-02-15", "date_type": "published", "publication": "Physical Review B", "volume": "37", "number": "6", "publisher": "Physical Review B", "pagerange": "2812-2819", "id_number": "CaltechAUTHORS:DUBprb88", "issn": "0163-1829", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:DUBprb88", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevB.37.2812", "primary_object": { "basename": "DUBprb88.pdf", "url": "https://authors.library.caltech.edu/records/pz0wt-mnw08/files/DUBprb88.pdf" }, "resource_type": "article", "pub_year": "1988", "author_list": "Dubs, Richard L.; Smith, Maile E.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/p8dfr-j8265", "eprint_id": 32700, "eprint_status": "archive", "datestamp": "2023-08-19 20:24:28", "lastmod": "2023-10-20 22:19:31", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rudolph-H", "name": { "family": "Rudolph", "given": "H." } }, { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Huo-W-M", "name": { "family": "Huo", "given": "W. M." } } ] }, "title": "(1+1) resonant enhanced multiphoton ionization via the A ^2\u03a3^+ state of NO: Ionic rotational branching ratios and their intensity dependence", "ispublished": "pub", "full_text_status": "public", "keywords": "MULTI\u2212PHOTON PROCESSES, PHOTOIONIZATION, RESONANCE, NITRIC OXIDE, PHOTOELECTRON SPECTROSCOPY, ROTATIONAL STATES, BRANCHING RATIO, ANGULAR DISTRIBUTION", "note": "\u00a9 1988 American Institute of Physics.\nReceived 28 August 1987; accepted 20 October 1987.\n\nThis material is based on research supported by the National\nScience Foundation under Grant No. CHE-8521391,\nby AFOSR under Grant No. 87-0039, by the office of Health\nand Environmental Research of DOE (DE-FG03-\n87ER60513), and by NASA Cooperative Agreement\nNCC2-319. Work done by S. N. D. was performed under the\nauspices of the U. S. Department of Energy by Lawrence\nLivermore National Laboratory under Contract No. W-7405-Eng-48. H. R. gratefully acknowledges the support of\nthe Danish Natural Science Research Council.\n\nPublished - RUDjcp88b.pdf
Erratum - RUDjcp88bcorr.pdf
", "abstract": "Recent high resolution photoelectron spectroscopic studies of the (1+1) resonant enhanced multiphoton ionization (REMPI) of NO via the 0\u20130 transition of the A\u2013X band (\u03b3 band) have shown a pronounced \u0394N=0 signal (\u0394N\u2261N_+\u2212N_i) and smaller, but measurable, \u0394N=\u00b12 peaks. The authors [K. S. Viswanathan et al., J. Phys. Chem. 90, 5078 (1986)] assign the excitation to be via an R(21.5) line, with no further specification. We have performed ab initio calculations of the rotational branching ratios for the four possible ''R(21.5)'' transitions, namely, the rotationally ''clean'' R_(21) and R_(22), and the ''mixed'' R_(12)+Q_(22) and R_(11)+Q_(21) branches. We find the mixed R_(12)+Q_(22)(21.5) branch to agree best with the observed photoelectron spectrum collected parallel to the polarization vector of the light. The discrepancy is larger for detection perpendicular to the polarization. To understand this difference, we have assessed the influence of laser intensity and polarization ''contamination'' on the branching ratios and photoelectron angular distributions.", "date": "1988-02-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "88", "number": "3", "publisher": "American Institute of Physics", "pagerange": "1516-1521", "id_number": "CaltechAUTHORS:20120725-091029378", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120725-091029378", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE) Office of Health and Environmental Research", "grant_number": "DE-FG03-87ER60513" }, { "agency": "NASA Cooperative Agreement", "grant_number": "NCC2-319" }, { "agency": "Department of Energy (DOE)", "grant_number": "W-7405-Eng-48" }, { "agency": "Danish Natural Science Research Council" } ] }, "doi": "10.1063/1.454130", "primary_object": { "basename": "RUDjcp88b.pdf", "url": "https://authors.library.caltech.edu/records/p8dfr-j8265/files/RUDjcp88b.pdf" }, "related_objects": [ { "basename": "RUDjcp88bcorr.pdf", "url": "https://authors.library.caltech.edu/records/p8dfr-j8265/files/RUDjcp88bcorr.pdf" } ], "resource_type": "article", "pub_year": "1988", "author_list": "Rudolph, H.; Dixit, S. N.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/x548p-0nw13", "eprint_id": 31837, "eprint_status": "archive", "datestamp": "2023-08-19 20:24:22", "lastmod": "2023-10-17 21:23:04", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Stephens-J-A", "name": { "family": "Stephens", "given": "J. A." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Photoionization of the valence orbitals of OH", "ispublished": "pub", "full_text_status": "public", "keywords": "PHOTOIONIZATION, PHOTOELECTRON SPECTROSCOPY, HYDROXYL RADICALS, ELECTRONIC STRUCTURE, CROSS SECTIONS", "note": "\u00a9 1988 American Institute of Physics.\n\nReceived 14 September 1987; accepted 13 October 1987.\n\nThis work was supported by grants from the National\nScience Foundation (CHE-8521391), Air Force Office of\nScientific Research (Contract No. 87-0039), and the Office\nof Health and Environmental Research of the U.S. Department of Energy\n(DE-FG03-87ER60513). We also acknowledge\nuse of resources of the San Diego SuperComputer Center,\nwhich is supported by the National Science Foundation.\nOne of us (J.A.S.) wishes to thank Dr. Kimberly Schugart\nfor helpful discussions and for pointing out Ref. 19.\n\nPublished - STEjcp88a.pdf
", "abstract": "We report the results of studies of the photoionization cross sections and asymmetry parameters for the 3\u03c3 and 1\u03c0 levels of OH, corresponding to the production of the A\u2009^3\u03a0, c\u2009^1\u03a0, a\u2009^1\u0394, b\u2009^1\u03a3+, and X\u2009^3\u03a3\u2212 molecular ions. The calculations employed multiplet\u2010specific Hartree\u2013Fock potentials and numerical photoelectron continuum orbitals, obtained using the iterative Schwinger variational method. Noticeable nonstatistical behavior of the cross sections is seen, mainly for the 1\u03c0 level, although deviations are not as pronounced as in other open\u2010shell systems. Comparison with fragmentary experimental data is encouraging, although synchrotron radiation studies are needed to fully assess the accuracy of the calculated cross sections.", "date": "1988-02-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "88", "number": "3", "publisher": "American Institute of Physics", "pagerange": "1737-1742", "id_number": "CaltechAUTHORS:20120607-131526496", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120607-131526496", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE) Office of Health and Environmental Research", "grant_number": "DE-FG03-87ER60513" } ] }, "collection": "CaltechAUTHORS", "doi": "10.1063/1.454097", "primary_object": { "basename": "STEjcp88a.pdf", "url": "https://authors.library.caltech.edu/records/x548p-0nw13/files/STEjcp88a.pdf" }, "resource_type": "article", "pub_year": "1988", "author_list": "Stephens, J. A. and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/5ykqk-62q84", "eprint_id": 12255, "eprint_status": "archive", "datestamp": "2023-08-22 05:42:05", "lastmod": "2023-10-17 16:38:35", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Dubs-R-L", "name": { "family": "Dubs", "given": "Richard L." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } } ] }, "title": "Atomic and molecular alignment from photoelectron angular distributions in (n+1) resonantly enhanced multiphoton ionization", "ispublished": "pub", "full_text_status": "public", "keywords": "PHOTOELECTRON SPECTROSCOPY, ATOMS, MOLECULES, ALIGNMENT, ANGULAR DISTRIBUTION, PHOTOIONIZATION, MULTI\u2212PHOTON PROCESSES", "note": "Copyright \u00a9 1988 American Institute of Physics. \n\nReceived 4 September 1987; accepted 25 September 1987. \n\nWork at the California Institute of Technology was supported by grants from the National Science Foundation (CHE-8521391), Air Force Office of Scientific Research (Contract No. 87-0039), and the Office of Health and Environmental Research of the U.S. Department of Energy (DE-FG03-87ER60513). Research at Lawrence Livermore National Laboratory was performed under contract W-7405-ENG-48 with the U.S. Department of Energy. Two of us (R.L.D. and V.M.) acknowledge use of the resources of the San Diego Supercomputer Center which is supported by the National Science Foundation.\n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No, 7659.\n\nPublished - DUBjcp88a.pdf
", "abstract": "Two distinct (n+1) REMPI techniques for obtaining the alignment of gas phase atoms and molecules from photoelectron angular distributions are presented. In both methods, the alignment is extracted from the angular distributions independently of the photoionization dynamics. The first method, which takes advantage of circular dichroism in the angular distributions (CDAD) has already been established experimentally as a useful probe of state alignment. The theory outlined in previous work is expanded here. The second method involves photoionization with light linearly polarized along the photoelectron collection direction and is presented here for the first time.", "date": "1988-01-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "88", "number": "2", "publisher": "American Institute of Physics", "pagerange": "968-974", "id_number": "CaltechAUTHORS:DUBjcp88a", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:DUBjcp88a", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "National Science Foundation", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE)", "grant_number": "DE-FG03-87ER60513" }, { "agency": "Department of Energy (DOE)", "grant_number": "W-7405-ENG-48" } ] }, "other_numbering_system": { "items": [ { "id": "7659", "name": "Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.454122", "primary_object": { "basename": "DUBjcp88a.pdf", "url": "https://authors.library.caltech.edu/records/5ykqk-62q84/files/DUBjcp88a.pdf" }, "resource_type": "article", "pub_year": "1988", "author_list": "Dubs, Richard L.; McKoy, Vincent; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/3f15e-4dv26", "eprint_id": 10804, "eprint_status": "archive", "datestamp": "2023-08-22 05:41:50", "lastmod": "2023-10-16 23:06:48", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rudolph-H", "name": { "family": "Rudolph", "given": "H." } }, { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Huo-W-M", "name": { "family": "Huo", "given": "W. M." } } ] }, "title": "Ionic rotational branching ratios in resonant enhanced multiphoton ionization of NO via the A 2Sigma+(3ssigma) and D 2Sigma+(3psigma) states", "ispublished": "pub", "full_text_status": "public", "keywords": "NITRIC OXIDE, ELECTRONIC STRUCTURE, ROTATIONAL STATES, PHOTOELECTRON SPECTROSCOPY, MULTI\u2212PHOTON PROCESSES, PHOTOIONIZATION, BRANCHING RATIO", "note": "Copyright \u00a9 1988 American Institute of Physics. \n\nReceived 21 August 1987; accepted 29 September 1987. \n\nThis material is based on research supported by the National Science Foundation under Grant No. CHE-8521391, AFOSR under Grant No. 87-0039, and the Office of Health and Environmental Research of DOE (DE-FG03-87-ER60513), and by the NASA-Ames Cooperative Agreement No. NCC2-319. Work done by S.N.D. was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract No. W-7405-Eng-48. H.R. gratefully acknowledges the support from the Danish Natural Science Research Council.", "abstract": "We present the results of ab initio calculations of the ionic rotational branching ratios in NO for a (1+1) REMPI (resonant enhanced multiphoton ionization) via the A 2Sigma+(3ssigma) state and a (2+1) REMPI via the D 2Sigma+(3psigma) state. Despite the atomic-like character of the bound 3ssigma and 3psigma orbitals in these resonant states, the photoelectron continuum exhibits strong l mixing. The selection rule DeltaN+l=odd (DeltaN[equivalent]N+\u2212Ni) implies that the peaks in the photoelectron spectrum corresponding to DeltaN=odd (\u00b11,\u00b13) are sensitive to even partial waves while those corresponding to even DeltaN probe the odd partial waves in the photoelectron continuum. Recent experimental high resolution photoelectron studies have shown a strong DeltaN=0 peak for ionization via the A 2Sigma+ and the D 2Sigma+ states, indicating a dominance of odd-l partial waves. While this seems natural for ionization out of the 3ssigma orbital, it is quite anomalous for 3psigma ionization. Based on extensive bound calculations, Viswanathan et al. [J. Phys. Chem. 90, 5078 (1986)] attribute this anomaly to a strong l mixing in the electronic continuum caused by the nonspherical molecular potential. We have performed ab initio calculations of the rotational branching ratios and compared them with the experimental results. The electronic continuum shows a significant p-wave component which leads to the large DeltaN=0 peak in both cases. Calculations are performed for both rotationally \"clean\" and \"mixed\" branches. The relative heights of the peaks are very sensitive to the photoelectron kinetic energy for the D 2Sigma+ state and less so for the A 2Sigma+ state. This is a direct consequence of the l mixing in the continuum.", "date": "1988-01-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "88", "number": "2", "publisher": "Journal of Chemical Physics", "pagerange": "637-641", "id_number": "CaltechAUTHORS:RUDjcp88a", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:RUDjcp88a", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1063/1.454191", "primary_object": { "basename": "RUDjcp88a.pdf", "url": "https://authors.library.caltech.edu/records/3f15e-4dv26/files/RUDjcp88a.pdf" }, "resource_type": "article", "pub_year": "1988", "author_list": "Rudolph, H.; Dixit, S. N.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/3s0kq-jyw17", "eprint_id": 32007, "eprint_status": "archive", "datestamp": "2023-08-19 20:00:35", "lastmod": "2023-10-17 22:21:46", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Appling-J-R", "name": { "family": "Appling", "given": "J. R." } }, { "id": "White-M-G", "name": { "family": "White", "given": "M. G." } }, { "id": "Dubs-R-L", "name": { "family": "Dubs", "given": "R. L." } }, { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Circular dichroism in photoelectron angular distributions from two\u2010color (1+1) REMPI of NO", "ispublished": "pub", "full_text_status": "public", "keywords": "PHOTOELECTRON SPECTROSCOPY, ANGULAR DISTRIBUTION, MULTI\u2212PHOTON PROCESSES, PHOTOIONIZATION, NITRIC OXIDE, DICHROISM, ALIGNMENT", "note": "\u00a9 1987 American Institute of Physics. Received 13 August 1987; accepted 10 September 1987. The research at the Brookhaven National Laboratory was supported under Contract No. DE-AC02-76CH00016 with the U. S. Department of Energy and by its Division of Chemical Sciences, Office of Basic Energy Sciences. Work at the California Institute of Technology was supported by grants from the National Science Foundation (CHE-8521391), Air Force Office of Scientific Research (Contract No. 87-0039), and the Office of Health and Environmental Research of the U. S. Department of Energy (DE-FG03-87ER60513). R.L.D. and V.M. also acknowledge the use of the resources of the San Diego Super Computer Center, which is supported by the National Science Foundation. Research at Lawrence Livermore National Laboratory was performed under Contract No. W-7405-ENG-48 with the U. S. Department of Energy.\n\nPublished - APPjcp87.pdf
", "abstract": "A detailed experimental and theoretical study of dichroic effects in photoelectron angular distributions is reported for (1+1), two\u2010color REMPI of NO via the A^\u20092\u03a3^+, v=0 state. Optically aligned A state rotational levels are probed through ionization by circularly polarized light. Resultant photoelectron angular distributions exhibit significant left\u2013right asymmetry, the phase and magnitude of which are shown to be related to the curvature of the excited state M_J distribution. Theoretical calculations involving a full ab initio treatment of the ionization dynamics result in circularly dichroic angular distribution (CDAD) parameters in good agreement with those derived experimentally. Additional effects including hyperfine depolarization and coherence are also discussed in relation to the observed CDAD data.", "date": "1987-12-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "87", "number": "12", "publisher": "American Institute of Physics", "pagerange": "6927-6933", "id_number": "CaltechAUTHORS:20120621-110306065", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120621-110306065", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Department of Energy (DOE) Division of Chemical Sciences, Office of Basic Energy Sciences", "grant_number": "DE-AC02-76CH00016" }, { "agency": "NSF", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Department of Energy (DOE) Office of Health and Environmental Research", "grant_number": "DE-FG03-87ER60513" }, { "agency": "NSF" }, { "agency": "Department of Energy (DOE)", "grant_number": "W-7405-ENG-48" } ] }, "doi": "10.1063/1.453387", "primary_object": { "basename": "APPjcp87.pdf", "url": "https://authors.library.caltech.edu/records/3s0kq-jyw17/files/APPjcp87.pdf" }, "resource_type": "article", "pub_year": "1987", "author_list": "Appling, J. R.; White, M. G.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/y7fad-ps572", "eprint_id": 62174, "eprint_status": "archive", "datestamp": "2023-08-19 20:00:29", "lastmod": "2023-10-25 16:56:01", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Dubs-R-L", "name": { "family": "Dubs", "given": "Richard L." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Studies of NiN_2 as a model for photoemission from N_2 adsorbed on nickel", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1987 Elsevier. \n\nReceived 10 August 1987; in final form 1 October 1987. \n\nThis work was supported by Grant CHE-8521391 from the National Science Foundation. We also acknowledge use of the resources of the San Diego Supercomputer Center which is supported by the National Science Foundation.", "abstract": "We report a theoretical study of angle-resolved photoelectron spectra (ARPES) for the oriented, linear triatomic NiN_2. This study was motivated by the work of Horn et al. (Surface Sci. 118 (1982) 465 ), who studied ARPES spectra from N2 adsorbed on Ni[110] and observed a resonance feature in the 2\u03c3_u cross section which is not present in the gas phase N_2 spectra. We confirm that this feature could be a result of symmetry breaking of the homonuclear N_2 orbitals by the surface. However, in this case we find that surface reflection of the emitted electrons cannot be ignored in interpretation of the experimental data.", "date": "1987-12-11", "date_type": "published", "publication": "Chemical Physics Letters", "volume": "142", "number": "3-4", "publisher": "Elsevier", "pagerange": "237-240", "id_number": "CaltechAUTHORS:20151117-122646734", "issn": "0009-2614", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151117-122646734", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8521391" } ] }, "other_numbering_system": { "items": [ { "id": "7634", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1016/0009-2614(87)80929-6", "resource_type": "article", "pub_year": "1987", "author_list": "Dubs, Richard L. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/c1x1z-nd970", "eprint_id": 6092, "eprint_status": "archive", "datestamp": "2023-08-22 05:25:27", "lastmod": "2023-10-16 20:08:01", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Huo-W-M", "name": { "family": "Huo", "given": "Winifred M." } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "Marco A. P." } }, { "id": "Gibson-T-L", "name": { "family": "Gibson", "given": "Thomas L." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Correlation effects in elastic e-N2 scattering", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91987 The American Physical Society \n\nReceived 24 February 1987 \n\nThe research of W.M.H. is supported by NASA-Ames Cooperative Agreement No. NCC 2-147. The research at the California Institute of Technology is supported by NASA-Ames Cooperative Agreement NCC 2-319, the National Science Foundation, Grant No. PHY-8604242, and by the Innovative Science and Technology Program of the Strategic Defense Initiative Organization under Contract No. DAAL03-86-K-0140. One of us (M.A.P.L.) acknowledges financial support from the Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo (FAPESP), S\u00e3o Paulo, Brazil.", "abstract": "The Schwinger multichannel formulation has been applied to study the role of electron correlation in low-energy e-N2 scattering. For the five nonresonant partial-wave channels studied here, 2\u03a3g+, 2\u03a3u+, 2\u03a0u, 2\u0394g, and 2\u0394u, we find angular correlation to be much more important than radial correlation. Our results for the 2\u03a3g+ channel are in agreement with those of Schneider and Collins [Phys. Rev. A 30, 95 (1984)]. Our calculated total and differential cross sections agree with experiment except for the differential cross sections at 1.5 eV. Our results are also compared with those obtained using model polarization potentials.", "date": "1987-08-15", "date_type": "published", "publication": "Physical Review A", "volume": "36", "number": "4", "publisher": "Physical Review A", "pagerange": "1642-1648", "id_number": "CaltechAUTHORS:HUOpra87a.883", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:HUOpra87a.883", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.36.1642", "primary_object": { "basename": "HUOpra87a.pdf", "url": "https://authors.library.caltech.edu/records/c1x1z-nd970/files/HUOpra87a.pdf" }, "resource_type": "article", "pub_year": "1987", "author_list": "Huo, Winifred M.; Lima, Marco A. P.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/xc3zc-7j120", "eprint_id": 6462, "eprint_status": "archive", "datestamp": "2023-08-22 05:25:32", "lastmod": "2023-10-16 20:21:00", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Huo-W-M", "name": { "family": "Huo", "given": "Winifred M." } }, { "id": "Gibson-T-L", "name": { "family": "Gibson", "given": "Thomas L." } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "Marco A. P." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Schwinger multichannel study of the 2\u03a0g shape resonance in N2", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91987 The American Physical Society \n\nReceived 24 February 1987 \n\nThe research of W.M.H. is supported by NASA-Ames Cooperative Agreements No. NCC 2-147. The research at the California Institute of Technology is supported by NASA-Ames Cooperative Agreements No. NCC 2-319, the National Science Foundation, Grant No. PHY86-04242, and by the Innovative Science and Technology Program of the Strategic Defense Initiative Organization under Contract No. DAAL03-86-K-0140. One of us (M.A.P.L.) acknowledges the financial support from the Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo (FAPESP), S\u00e3o Paulo, Brazil.", "abstract": "We report the results of a study on electron-target correlations in the 2\u03a0g shape resonance of elastic e-N2 scattering, using the Schwinger multichannel formulation. The effects of basis set, orbital representation, and closed-channel configurations are delineated. The different roles of radial and angular correlations are compared. Our results are in good agreement with a recent calculation by Schneider and Collins [Phys. Rev. A 30, 95 (1984)] using the linear algebraic-optical potential method whereas calculations using radial correlations alone agree well with previous calculations based on a variety of different approaches.", "date": "1987-08-15", "date_type": "published", "publication": "Physical Review A", "volume": "36", "number": "4", "publisher": "Physical Review A", "pagerange": "1632-1641", "id_number": "CaltechAUTHORS:HUOpra87b", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:HUOpra87b", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.36.1632", "primary_object": { "basename": "HUOpra87b.pdf", "url": "https://authors.library.caltech.edu/records/xc3zc-7j120/files/HUOpra87b.pdf" }, "resource_type": "article", "pub_year": "1987", "author_list": "Huo, Winifred M.; Gibson, Thomas L.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/y3tx3-mw867", "eprint_id": 62160, "eprint_status": "archive", "datestamp": "2023-08-19 19:43:45", "lastmod": "2023-10-25 16:54:59", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rudolph-H", "name": { "family": "Rudolph", "given": "H." } }, { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Huo-W-M", "name": { "family": "Huo", "given": "Winifred M." } } ] }, "title": "(2+1) REMPI of NO via the D ^2\u03a3^+ state: rotational branching ratios", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1987 Elsevier Science Publishers B.V. \n\nReceived 9 March 1987. \n\nThis material is based on research supported by the National Science Foundation under grant No. CHE-8521391 and AFOSR grant No. 87-0039. One of us (HR) gratefully acknowledges the support from the Danish Natural Science Research Council.", "abstract": "Recent photoelectron spectroscopic studies in a (2 + 1) REMPI of NO via the Rydberg D^2\u03a3^+ state have revealed anomalous ionic rotational branching ratios. We have performed ab initio calculations of these branching ratios and find that the molecular nature of the ionization continuum plays an essential role in the dynamics. Even though the bound orbital is very atomic-like (> 98% p-like), the photoelectron continuum wavefunction is quite sensitive to the non-spherical nature of the molecular ionic potential and causes a strong persistence of the p-partial wave which, in turn, leads to a large \u0394N = 0 peak.", "date": "1987-07-03", "date_type": "published", "publication": "Chemical Physics Letters", "volume": "137", "number": "6", "publisher": "Elsevier", "pagerange": "521-523", "id_number": "CaltechAUTHORS:20151117-105212055", "issn": "0009-2614", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151117-105212055", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research (AFOSR)", "grant_number": "87-0039" }, { "agency": "Danish Natural Science Research Council" } ] }, "other_numbering_system": { "items": [ { "id": "7538", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1016/0009-2614(87)80622-X", "resource_type": "article", "pub_year": "1987", "author_list": "Rudolph, H.; Dixit, S. N.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/2g2ww-4ag78", "eprint_id": 62183, "eprint_status": "archive", "datestamp": "2023-08-19 19:43:38", "lastmod": "2023-10-25 16:56:27", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Nagano-S", "name": { "family": "Nagano", "given": "Seido" } }, { "id": "Luo-Zi-Ping", "name": { "family": "Luo", "given": "Zi-Ping" } }, { "id": "Metiu-H", "name": { "family": "Metiu", "given": "Horia" } }, { "id": "Huo-W-M", "name": { "family": "Huo", "given": "Winifred M." } }, { "id": "Lima-M-A-C", "name": { "family": "Lima", "given": "Marco A. C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "The connection between the orientation of adsorbed water and the differential cross section of elastic electron scattering", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1987 Published by Elsevier B.V. \n\nReceived 20 January 1987; accepted for publication 23 March 1987. \n\nThis work was supported by ARO and AFOSR through the contract DAA G29-85-K-0117.", "abstract": "We present calculations of the differential cross section for elastic scattering of electrons by adsorbed water, aimed at finding correlations between the angular distribution of the scattered electrons and the orientation of the adsorbed molecule. Our results suggest that such angular distributions can be used to determine molecular orientation.", "date": "1987-07-02", "date_type": "published", "publication": "Surface Science", "volume": "186", "number": "1-2", "publisher": "Elsevier", "pagerange": "L548-L555", "id_number": "CaltechAUTHORS:20151118-073558755", "issn": "0039-6028", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151118-073558755", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Army Research Office (ARO)", "grant_number": "DAA G29-85-K-0117" }, { "agency": "Air Force Office of Scientific Research (AFOSR)" } ] }, "doi": "10.1016/S0039-6028(87)80030-4", "resource_type": "article", "pub_year": "1987", "author_list": "Nagano, Seido; Luo, Zi-Ping; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/ksfzp-75m12", "eprint_id": 32025, "eprint_status": "archive", "datestamp": "2023-08-19 19:42:53", "lastmod": "2023-10-17 22:22:29", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Braunstein-M", "name": { "family": "Braunstein", "given": "M." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Shape resonances in the photoionization of N_2O", "ispublished": "pub", "full_text_status": "public", "keywords": "NITROUS OXIDE, PHOTOIONIZATION, HARTREE\u2212FOCK METHOD, RESONANCE", "note": "\u00a9 1987 American Institute of Physics. Received 12 February 1987; accepted 25 March 1987. This material is based upon research supported by the National Science Foundation under Grant No. CHE85-21391. The authors also acknowledge use of the resources of the San Diego SuperComputer Center which is supported by the National Science Foundation.\n\nPublished - BRAjcp87.pdf
", "abstract": "We report the results of studies of the cross sections and photoelectron asymmetry parameters for photoionization of the 7\u03c3 level of N_2O using Hartree\u2013Fock photoelectron continuum orbitals. These studies were motivated by recent measurements which showed significant non\u2010Franck\u2013Condon vibrational distributions at low photoelectron energies where previously only autoionizing resonances, but no shape resonance, had been identified. Our results establish that there are two \u03c3 shape resonances in the 7\u03c3 ionization continuum, a pronounced resonance at low photoelectron energies, and another at higher energy which is essentially obscured in the vibrationally unresolved cross sections. The shape resonant structure that emerges from these studies differs significantly from the predictions of previous model studies. Studies in progress reveal a rich and unusual dependence of these resonances on changes in internuclear distances.", "date": "1987-07-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "87", "number": "1", "publisher": "American Institute of Physics", "pagerange": "224-228", "id_number": "CaltechAUTHORS:20120622-083516487", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120622-083516487", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE85-21391" } ] }, "doi": "10.1063/1.453620", "primary_object": { "basename": "BRAjcp87.pdf", "url": "https://authors.library.caltech.edu/records/ksfzp-75m12/files/BRAjcp87.pdf" }, "resource_type": "article", "pub_year": "1987", "author_list": "Braunstein, M. and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/6x8d8-h0g10", "eprint_id": 11325, "eprint_status": "archive", "datestamp": "2023-08-22 05:20:18", "lastmod": "2023-10-16 23:43:37", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Dubs-R-L", "name": { "family": "Dubs", "given": "Richard L." } }, { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "(1+ 1) CDAD: A new technique for studying photofragment alignment", "ispublished": "pub", "full_text_status": "public", "keywords": "POLYATOMIC MOLECULES, ALIGNMENT, FRAGMENTATION, PHOTOIONIZATION, PHOTODISSOCIATION, CIRCULAR DICHROISM, PHOTOELECTRON SPECTROSCOPY, ANGULAR DISTRIBUTION, GAS PHASE, MOLECULAR FRAGMENTS", "note": "Copyright \u00a9 1987 American Institute of Physics. \n\nReceived 5 January 1987; accepted 27 January 1987. \n\nThis material is based upon research supported by the National Science Foundation under Grant No. CHE-8521391 and the Air Force Office of Scientific Research under Grant No. 87-0039. One of us (R.L.D.) gratefully acknowledges support through a National Science Foundation Graduate Fellowship.\n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution 7533.\n\nPublished - DUBjcp87.pdf
", "abstract": "We report a new technique for measuring photofragment alignment in the gas phase by observing circular dichroism in photoelectron angular distributions (CDAD). This technique is well suited for determining the gas phase alignment of linear molecules. The experiment involves excitation of the photofragment with linearly polarized light followed by photoionization with left or right circularly polarized light. The difference between the photoelectron angular distributions for these two cases is the CDAD spectrum. By measuring CDAD through two different excitation branches, one can obtain the ground state photofragment alignment A(2)0 using a simple analytical formula independent of the photoionization dynamics.", "date": "1987-05-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "86", "number": "10", "publisher": "American Institute of Physics", "pagerange": "5886-5887", "id_number": "CaltechAUTHORS:DUBjcp87", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:DUBjcp87", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "National Science Foundation", "grant_number": "CHE-8521391" }, { "agency": "Air Force Office of Scientific Research", "grant_number": "87-0039" }, { "agency": "National Science Foundation", "grant_number": "Graduate Fellowship" } ] }, "other_numbering_system": { "items": [ { "id": "7533", "name": "Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.452769", "primary_object": { "basename": "DUBjcp87.pdf", "url": "https://authors.library.caltech.edu/records/6x8d8-h0g10/files/DUBjcp87.pdf" }, "resource_type": "article", "pub_year": "1987", "author_list": "Dubs, Richard L.; Dixit, S. N.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/xt3cz-14381", "eprint_id": 6082, "eprint_status": "archive", "datestamp": "2023-08-22 05:14:22", "lastmod": "2023-10-16 20:07:39", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Gibson-T-L", "name": { "family": "Gibson", "given": "Thomas L." } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "Marco A. P." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Huo-W-M", "name": { "family": "Huo", "given": "Winifred M." } } ] }, "title": "Application of the Schwinger multichannel formulation to electron-impact excitation of the B 1\u03a3u+ state of H2", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91987 The American Physical Society. \n\nReceived 12 September 1986. \n\nThis material is based upon research supported by the National Science Foundation under Grant No. PHY-82-13992 and by NASA-Ames Cooperative Agreement No. NCC2-3 19. One of us (M.A.P.L.) acknowledges financial support from the Comiss\u00e3o Nacional de Energia Nuclear (CNEN), Rio de Janeiro, Brazil, and from Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo, S\u00e3o Paulo, Brazil. The research of W.M.H. is supported by the National Aeronautics and Space Administration through NASA-Ames Cooperative Agreement No. NCC2-147.", "abstract": "In this paper we report cross sections for electron-impact excitation of the X 1\u03a3g+\u2192B 1\u03a3u+ transition in H2 for collision energies of 15, 20, and 30 eV. For this dipole-allowed transition with its associated long-range potential, the contributions of the more strongly scattered low-angular-momentum partial waves to the cross section were obtained from a two-state Schwinger multichannel calculation, and a modified Born-closure scheme was used to include the contributions from the remaining weakly scattered partial waves. Agreement between the calculated differential cross sections and available experimental data is encouraging.", "date": "1987-03-01", "date_type": "published", "publication": "Physical Review A", "volume": "35", "number": "6", "publisher": "Physical Review A", "pagerange": "2473-2478", "id_number": "CaltechAUTHORS:GIBpra87", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:GIBpra87", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.35.2473", "primary_object": { "basename": "GIBpra87.pdf", "url": "https://authors.library.caltech.edu/records/xt3cz-14381/files/GIBpra87.pdf" }, "resource_type": "article", "pub_year": "1987", "author_list": "Gibson, Thomas L.; Lima, Marco A. P.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/s12dj-bft20", "eprint_id": 32093, "eprint_status": "archive", "datestamp": "2023-08-22 05:13:01", "lastmod": "2023-10-17 22:57:58", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rudolph-H", "name": { "family": "Rudolph", "given": "H." } }, { "id": "Lynch-D-L", "name": { "family": "Lynch", "given": "D. L." } }, { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Huo-W-M", "name": { "family": "Huo", "given": "Winifred M." } } ] }, "title": "(2+1) resonant enhanced multiphoton ionization of H_2 via the E, F^(1)\u03a3^+_g state", "ispublished": "pub", "full_text_status": "public", "keywords": "Hydrogen; multi-photon processes; photoionization; angular distribution; excited states; Franck-Condon principle; rydberg states; photoelectron spectroscopy", "note": "\u00a9 1987 American Institute of Physics.\n\nReceived 30 September 1986; accepted 7 November 1986.\n\nThis research was supported by the National Science\nFoundation under Grant No. CHE8521391. W. M. H. acknowledges\nsupport from the NASA Ames Cooperative Agreement NCC 2-147, and H. R. gratefully acknowledges support from the Danish Natural Science Research Council and the Carlsberg Foundation.\n\nPublished - RUDjcp87.pdf
", "abstract": "In this paper, we report the results of ab initio calculations of photoelectron angular distributions and vibrational branching ratios for the (2+1) REMPI of H_2 via the E, F^(1)\u03a3^+_g state, and compare these with the experimental data of Anderson et al. [Chem. Phys. Lett. 105, 22 (1984)]. These results show that the observed non\u2010Franck\u2013Condon behavior is predominantly due to the R dependence of the transition matrix elements, and to a lesser degree to the energy dependence. This work presents the first molecular REMPI study employing a correlated wave function to describe the Rydberg\u2013valence mixing in the resonant intermediate state.", "date": "1987-02-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "86", "number": "4", "publisher": "American Institute of Physics", "pagerange": "1748-1751", "id_number": "CaltechAUTHORS:20120626-114713444", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120626-114713444", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE8521391" }, { "agency": "NASA Ames Cooperative Agreement", "grant_number": "NCC 2-147" }, { "agency": "Danish Natural Science Research Council" }, { "agency": "Carlsberg Foundation" } ] }, "doi": "10.1063/1.452174", "primary_object": { "basename": "RUDjcp87.pdf", "url": "https://authors.library.caltech.edu/records/s12dj-bft20/files/RUDjcp87.pdf" }, "resource_type": "article", "pub_year": "1987", "author_list": "Rudolph, H.; Lynch, D. L.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/1dpa8-ker69", "eprint_id": 12256, "eprint_status": "archive", "datestamp": "2023-08-22 05:04:42", "lastmod": "2023-10-17 16:38:38", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Dubs-R-L", "name": { "family": "Dubs", "given": "Richard L." } }, { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Extraction of alignment parameters from circular dichroic photoelectron angular distribution (CDAD) measurements", "ispublished": "pub", "full_text_status": "public", "keywords": "CIRCULAR DICHROISM, ALIGNMENT, PHOTOELECTRON SPECTROSCOPY, ANGULAR DISTRIBUTION, MOLECULES", "note": "Copyright \u00a9 1986 American Institute of Physics. \n\nReceived 23 June 1986; accepted 28 August 1986. \n\nThis material is based upon research supported by the National Science Foundation under Grant No. CHE-8521391. The research reported in this paper made use of the Dreyfus-NSF Theoretical Chemistry Computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation (Grant No. CHE-7820235), and the Sloan Fund of the California Institute of Technology. One of us (R.L.D.) gratefully acknowledges support through a National Science Foundation Graduate Fellowship. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 7422.\n\nPublished - DUBjcp86b.pdf
", "abstract": "In a previous paper, we showed that circular dichroism in photoelectron angular distributions (CDAD) can be used to probe alignment in gas phase atoms and linear molecules. Often this alignment is parametrized through the moments of alignment A(2), A(4), etc., which are commonly extracted from fluorescence polarization measurements. In this paper we show how these can be simply extracted from CDAD spectra. This technique can be used in principle to extract the moments to any order.", "date": "1986-12-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "85", "number": "11", "publisher": "American Institute of Physics", "pagerange": "6267-6269", "id_number": "CaltechAUTHORS:DUBjcp86b", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:DUBjcp86b", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "National Science Foundation", "grant_number": "CHE-8521391" }, { "agency": "Camille and Henry Dreyfus Foundation" }, { "agency": "National Science Foundation", "grant_number": "CHE-7820235" }, { "agency": "Sloan Fund, Caltech" } ] }, "other_numbering_system": { "items": [ { "id": "7422", "name": "Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.451455", "primary_object": { "basename": "DUBjcp86b.pdf", "url": "https://authors.library.caltech.edu/records/1dpa8-ker69/files/DUBjcp86b.pdf" }, "resource_type": "article", "pub_year": "1986", "author_list": "Dubs, Richard L.; Dixit, S. N.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/zdwmc-nqj58", "eprint_id": 11687, "eprint_status": "archive", "datestamp": "2023-08-22 05:04:38", "lastmod": "2023-10-17 15:24:32", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Smith-M-E", "name": { "family": "Smith", "given": "Maile E." } }, { "id": "Lynch-D-L", "name": { "family": "Lynch", "given": "Diane L." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Resonance effects in the 5\u03c3 photoionization of CO", "ispublished": "pub", "full_text_status": "public", "keywords": "CARBON MONOXIDE, PHOTOIONIZATION, RESONANCE, PHOTOELECTRON SPECTROSCOPY, ANGULAR DISTRIBUTION, VIBRATIONAL STATES, SPECTRAL RESOLUTION, BRANCHING RATIO", "note": "Copyright \u00a9 1986 American Institute of Physics. \n\nReceived 18 August 1986; accepted 27 August 1986. \n\nThis material is based on research supported by the National Science Foundation under Grant No. CHE-8521391. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 7435.\n\nPublished - SMIjcp86.pdf
", "abstract": "We report vibrational branching ratios and vibrationally resolved photoelectron angular distributions for resonant photoionization of the 5sigma level of CO leading to X^2\u03a3+CO+. These results were obtained using frozen-core Hartree\u2013Fock photoelectron continuum orbitals. These studies provide a clear quantitative picture of the role of the k\u03c3 shape resonance in the observed non-Franck\u2013Condon behavior and useful insight into the interplay between this shape resonance and a valence-like autoionizing resonance around 23 eV.", "date": "1986-12-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "85", "number": "11", "publisher": "American Institute of Physics", "pagerange": "6455-6459", "id_number": "CaltechAUTHORS:SMIjcp86", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:SMIjcp86", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "National Science Foundation", "grant_number": "CHE-8521391" } ] }, "other_numbering_system": { "items": [ { "id": "7435", "name": "Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.451425", "primary_object": { "basename": "SMIjcp86.pdf", "url": "https://authors.library.caltech.edu/records/zdwmc-nqj58/files/SMIjcp86.pdf" }, "resource_type": "article", "pub_year": "1986", "author_list": "Smith, Maile E.; Lynch, Diane L.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/0y181-9jr91", "eprint_id": 12042, "eprint_status": "archive", "datestamp": "2023-08-22 05:02:46", "lastmod": "2023-10-17 16:29:24", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Nagano-S", "name": { "family": "Nagano", "given": "Seido" } }, { "id": "Luo-Z-P", "name": { "family": "Luo", "given": "Zi-Ping" } }, { "id": "Metiu-H", "name": { "family": "Metiu", "given": "Horia" } }, { "id": "Huo-W-M", "name": { "family": "Huo", "given": "Winifred M." } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "Marco A. P." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "On the possibility of using differential cross section measurements for the electronic excitation of adsorbates by an electron beam, to determine the adsorbate orientation", "ispublished": "pub", "full_text_status": "public", "keywords": "ELECTRON\u2212MOLECULE COLLISIONS, ADSORPTION, HYDROGEN, SURFACES, SORPTIVE PROPERTIES, ORIENTATION, DIFFERENTIAL CROSS SECTIONS, EXCITATION, ELECTRON BEAMS", "note": "Copyright \u00a9 1986 American Institute of Physics. \n\nReceived 9 June 1986; accepted 8 August 1986. \n\nThis work was supported by ARO and AFOSR through Contract DAA G29-85-K-0117. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution 7431.\n\nPublished - NAGjcp86.pdf
", "abstract": "We show, by detailed electron\u2013molecule scattering calculations, that the angular dependence of electron energy loss spectra in which an adsorbate is electronically excited can be used to identify the orientation of the molecule with respect to the surface and the nature of the final states. The calculations are exploratory and were carried out for an H2 molecule. The transition amplitude for electron\u2013molecule scattering is calculated by using the Schwinger variational principle with two open channels. The effects of the surface were introduced through a semiquantitative model which treats the surface as a partly reflecting, flat mirror.", "date": "1986-11-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "85", "number": "10", "publisher": "American Institute of Physics", "pagerange": "6153-6162", "id_number": "CaltechAUTHORS:NAGjcp86", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:NAGjcp86", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Army Research Office", "grant_number": "DAA G29-85-K-0117" }, { "agency": "Air Force Office of Scientific Research", "grant_number": "DAA G29-85-K-0117" } ] }, "other_numbering_system": { "items": [ { "id": "7431", "name": "Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.451482", "primary_object": { "basename": "NAGjcp86.pdf", "url": "https://authors.library.caltech.edu/records/0y181-9jr91/files/NAGjcp86.pdf" }, "resource_type": "article", "pub_year": "1986", "author_list": "Nagano, Seido; Luo, Zi-Ping; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/cttjn-47b55", "eprint_id": 11471, "eprint_status": "archive", "datestamp": "2023-08-22 04:57:05", "lastmod": "2023-10-16 23:48:47", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Brescansin-L-M", "name": { "family": "Brescansin", "given": "Luiz M." } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "Marco A. P." } }, { "id": "Gibson-T-L", "name": { "family": "Gibson", "given": "Thomas L." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Huo-W-M", "name": { "family": "Huo", "given": "Winifred M." } } ] }, "title": "Studies of electron-molecule collisions: Applications to e-H2O", "ispublished": "pub", "full_text_status": "public", "keywords": "ELECTRON\u2212MOLECULE COLLISIONS, WATER VAPOR, ELASTIC SCATTERING, MOMENTUM TRANSFER, DIFFERENTIAL CROSS SECTIONS", "note": "\u00a9 1986 American Institute of Physics. \n\nReceived 18 March 1986; accepted 29 April 1986. \n\nThis material is based upon research supported by the National Science Foundation under Grant No. PHY-8212992 and by the NASA-Ames Cooperative Agreement No. NCC2-319. One of us (M.A.P.L.) acknowledges financial support from the Comiss\u00e3o Nacional de Energia Nuclear (CNEN), Rio de Janeiro, Brasil. L.M.B. acknowledges a fellowship from Conselho Nacional de Desenvolvimento Cientifico e Technol\u00f3gico (CNPq), Brasil. Two of us (M.A.P.L. and L.M.B.) acknowledge financial support from the Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo (FAPESP), Brasil. The research of W.M.H. is supported by the National Aeronautics and Space Administration NASA-AMES Cooperative Agreement No. NCC2-147. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 7381.\n\nPublished - BREjcp86.pdf
", "abstract": "We report elastic differential and momentum transfer cross sections for the elastic scattering of electrons by H2O for collision energies from 2 to 20 eV. These fixed-nuclei static-exchange cross sections were obtained using the Schwinger variational approach. In these studies the exchange potential is directly evaluated and not approximated by local models. The calculated differential cross sections, obtained with a basis set expansion of the scattering wave function, agree well with available experimental data at intermediate and larger angles. As used here, the results cannot adequately describe the divergent cross sections at small angles. An interesting feature of the calculated cross sections, particularly at 15 and 20 eV, is their significant backward peaking. This peaking occurs in the experimentally inaccessible region beyond a scattering angle of 120\u00b0. The implication of this feature for the determination of momentum transfer cross sections is described.", "date": "1986-08-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "85", "number": "4", "publisher": "American Institute of Physics", "pagerange": "1854-1858", "id_number": "CaltechAUTHORS:BREjcp86", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:BREjcp86", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "National Science Foundation", "grant_number": "PHY-8212992" }, { "agency": "NASA-Ames Cooperative Agreement", "grant_number": "NCC2-319" }, { "agency": "Comiss\u00e3o Nacional de Energia Nuclear (CNEN)" }, { "agency": "Conselho Nacional de Desenvolvimento Cientifico e Technol\u00f3gico (CNPq)" }, { "agency": "Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo (FAPESP)" }, { "agency": "NASA-Ames Cooperative Agreement", "grant_number": "NCC2-147" } ] }, "other_numbering_system": { "items": [ { "id": "7381", "name": "Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.451187", "primary_object": { "basename": "BREjcp86.pdf", "url": "https://authors.library.caltech.edu/records/cttjn-47b55/files/BREjcp86.pdf" }, "resource_type": "article", "pub_year": "1986", "author_list": "Brescansin, Luiz M.; Lima, Marco A. P.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/x6qmk-5dc44", "eprint_id": 12252, "eprint_status": "archive", "datestamp": "2023-08-22 04:55:02", "lastmod": "2023-10-17 16:38:28", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Dubs-R-L", "name": { "family": "Dubs", "given": "Richard L." } }, { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Circular dichroism in photoelectron angular distributions as a probe of atomic and molecular alignment", "ispublished": "pub", "full_text_status": "public", "keywords": "CIRCULAR DICHROISM, ALIGNMENT, ANGULAR DISTRIBUTION, PHOTOELECTRON SPECTROSCOPY, PHOTOIONIZATION, NITRIC OXIDE, CESIUM, ELECTRONIC STRUCTURE, ORIENTATION", "note": "Copyright \u00a9 1986 American Institute of Physics. \n\nReceived 24 December 1985; accepted 4 April 1986. \n\nThis material is based upon research supported by the National Science Foundation under Grant No. CHE-8218166. The research reported in this paper made use of the Dreyfus-NSF Theoretical Chemistry Computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation (Grant No. CHE-7820235), and the Sloan Fund of the California Institute of Technology. One of us (R.L.D.) gratefully acknowledges support through a National Science Foundation Graduate Fellowship.\n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 7339.\n\nPublished - DUBjcp86a.pdf
", "abstract": "In this paper we show that circular dichroism in photoelectron angular distributions (CDAD) can be used to probe atomic and molecular alignment in the gas phase. Careful choice of photon (left or right circularly polarized) propagation and photoelectron collection directions breaks the cylindrical symmetry of the target, giving rise to dichroic effects. CDAD exists in the electric dipole approximation. We illustrate the sensitivity of CDAD to alignment by considering photoionization of the A 2Sigma+ state of NO. Most of the cases of alignment we consider are created by multiphoton absorption while the others, more general, might be created in fragmentation, desorption, etc. The alignment created by n-photon absorption quickly reaches a classical limit which is reflected in the CDAD spectrum. Finally, we show that CDAD is also a sensitive probe of gas phase atomic state alignment by considering photoionization of the 7P3/2 state of cesium created by single photon absorption from the ground state.", "date": "1986-07-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "85", "number": "2", "publisher": "American Institute of Physics", "pagerange": "656-663", "id_number": "CaltechAUTHORS:DUBjcp86a", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:DUBjcp86a", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "National Science Foundation", "grant_number": "CHE-8218166" }, { "agency": "Camille and Henry Dreyfus Foundation" }, { "agency": "National Science Foundation", "grant_number": "CHE-78-20235" }, { "agency": "Sloan Fund, Caltech" } ] }, "other_numbering_system": { "items": [ { "id": "7339", "name": "Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.451270", "primary_object": { "basename": "DUBjcp86a.pdf", "url": "https://authors.library.caltech.edu/records/x6qmk-5dc44/files/DUBjcp86a.pdf" }, "resource_type": "article", "pub_year": "1986", "author_list": "Dubs, Richard L.; Dixit, S. N.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/8mw3m-he134", "eprint_id": 62173, "eprint_status": "archive", "datestamp": "2023-08-19 18:44:07", "lastmod": "2023-10-25 16:55:54", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Ionic rotational selection rules for (n + 1) resonant enhanced multiphoton ionization", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1986 Elsevier Science Publishers B.V. \n\nReceived 10 January 1986; in final form 25 April 1986. \n\nThis material is based upon research supported by the National Science Foundation under Grant No. CHE-8218166.", "abstract": "We derive a selection rule for production of ionic rotational states in resonant enhanced multiphoton ionization (REMPI) of diatomic molecules. This selection rule enables a separation of both the particular symmetry components of the ionic rovibronic state and the even (gerade) and odd (ungerade) partial wave components of the electronic continuum even in heteronuclear molecules. The extreme sensitivity of the ionic rotational spectra to the symmetry of states allows one to influence the population of ionic rotational states through careful choices of REMPI schemes.", "date": "1986-07-11", "date_type": "published", "publication": "Chemical Physics Letters", "volume": "128", "number": "1", "publisher": "Elsevier", "pagerange": "49-54", "id_number": "CaltechAUTHORS:20151117-122646465", "issn": "0009-2614", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151117-122646465", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8218166" } ] }, "other_numbering_system": { "items": [ { "id": "7350", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1016/0009-2614(86)80143-9", "resource_type": "article", "pub_year": "1986", "author_list": "Dixit, S. N. and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/dx0xe-1g654", "eprint_id": 32140, "eprint_status": "archive", "datestamp": "2023-08-19 18:41:22", "lastmod": "2023-10-17 22:59:38", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rudolph-H", "name": { "family": "Rudolph", "given": "H." } }, { "id": "Lynch-D-L", "name": { "family": "Lynch", "given": "D. L." } }, { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Photoionization cross sections of rovibrational levels of the B^1\u03a3^+_u state of H_2", "ispublished": "pub", "full_text_status": "public", "keywords": "PHOTOIONIZATION, CROSS SECTIONS, HYDROGEN, ROTATIONAL STATES, VIBRATIONAL STATES, MULTI\u2212PHOTON PROCESSES", "note": "\u00a9 1986 American Institute of Physics. Received 21 February 1986; accepted 7 March 1986. This research was supported by the National Science Foundation under Grant No. CHE8218166. One of us (H.R.) gratefully acknowledges support from the Danish Natural Science Research Council and the Carlsberg Foundation.\n\nPublished - RUDjcp86.pdf
", "abstract": "We report theoretical cross sections for direct photoionization of specific rovibrational levels of the B\u2009^1\u03a3^+_u electronic state of H_2. The calculated cross sections differ considerably from values recently determined by resonant enhanced multiphoton ionization (REMPI) studies. In an attempt to understand the disagreement, we analyze in detail the REMPI dynamics and find that the multiphoton ionization probability is extremely sensitive to the spatial and temporal profiles of the laser pulses. Accurate characterization of laser profiles and their jitter is therefore necessary for a comparison between theory and experiment.", "date": "1986-06-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "84", "number": "12", "publisher": "American Institute of Physics", "pagerange": "6657-6661", "id_number": "CaltechAUTHORS:20120627-110901394", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120627-110901394", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE8218166" }, { "agency": "Danish Natural Science Research Council" }, { "agency": "Carlsberg Foundation" } ] }, "doi": "10.1063/1.450718", "primary_object": { "basename": "RUDjcp86.pdf", "url": "https://authors.library.caltech.edu/records/dx0xe-1g654/files/RUDjcp86.pdf" }, "resource_type": "article", "pub_year": "1986", "author_list": "Rudolph, H.; Lynch, D. L.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/421vf-wff64", "eprint_id": 8736, "eprint_status": "archive", "datestamp": "2023-08-22 04:50:24", "lastmod": "2023-10-16 21:41:22", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lynch-D-L", "name": { "family": "Lynch", "given": "D. L." } }, { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Shape resonances in the photoionization of cyanogen", "ispublished": "pub", "full_text_status": "public", "keywords": "CYANOGEN; PHOTOIONIZATION; RESONANCE; CROSS SECTIONS; ELECTRONIC STRUCTURE; FREE\u2013FREE TRANSITIONS; SYNCHROTRON RADIATION; PHOTOELECTRON SPECTROSCOPY", "note": "Copyright \u00a9 1986 American Institute of Physics. \n\n(Received 18 September 1985; accepted 27 January 1986) \n\nThis material is based upon research supported by the National Science Foundation under Grant No. CHE-8218166. The authors acknowledge computing support from the National Center for Atmospheric Research (NCAR) which is sponsored by the National Science Foundation. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 7218.", "abstract": "We have studied the photoionization cross sections and photoelectron asymmetry parameters for ionization of the 1pig(X 2Pig), 5sigmag(A 2Sigma + g), and 4sigmau(B 2Sigma + u) levels of cyanogen using frozen-core Hartree\u2013Fock photoelectron continuum orbitals. The main purpose of these studies has been to extend our understanding of the dynamics of shape resonances from earlier studies of diatomic and smaller polyatomic molecules to a larger polyatomic system. The results do, in fact, reveal a rich shape resonant structure in the electronic continuum of this polyatomic system. There is a low-energy sigmau resonance which, as expected, is the C\u2013C analog of the l=3 shape resonance seen in N2(3sigma - 1g) and several other diatomics. In contrast to this diatomic-like behavior, the presence of the two CN groups in C2N2 results in a second sigmau and a sigmag resonance corresponding to linear combinations of a l=3 shape resonance localized on the CN sites. Moreover, our results also show a pronounced shape resonant behavior in the piu continuum, which, to our knowledge, has not been seen in smaller molecules.", "date": "1986-05-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "84", "number": "10", "publisher": "Journal of Chemical Physics", "pagerange": "5504-5512", "id_number": "CaltechAUTHORS:LYNjcp86", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:LYNjcp86", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1063/1.449907", "primary_object": { "basename": "LYNjcp86.pdf", "url": "https://authors.library.caltech.edu/records/421vf-wff64/files/LYNjcp86.pdf" }, "resource_type": "article", "pub_year": "1986", "author_list": "Lynch, D. L.; Dixit, S. N.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/xr94m-2r702", "eprint_id": 62172, "eprint_status": "archive", "datestamp": "2023-08-19 18:23:22", "lastmod": "2023-10-25 16:55:49", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lynch-D-L", "name": { "family": "Lynch", "given": "D. L." } }, { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Rotationally resolved (3 + 1) rempi of H_2 via the B^1\u03a3^+_u state", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1986 Published by Elsevier B.V. \n\nReceived 14 October 1985. \n\nOne of us (SND) acknowledges helpful discussions with Dr. P. M. Dehmer. This research was supported by the National Science Foundation under Grant No. CHE-8218166.", "abstract": "In the paper, we compare the results of our ab initio calculations for the ro-vibrational branching ratios resulting from a (3+1) REMPI of H_2 via the B^1\u03a3^+_u state with the experimental data of Pratt, Poliakoff, Dehmer and Dehmer. These results indicate that non-Franck-Condon effects are less important here than in the (3+1) REMPI of H_2 via the C^1\u03a0_u state. We observe that the \u0394J = \u00b13 peaks in the photoelectron spectrum are of negligible strength and that the ratio of \u0394J = +1 to \u0394J = \u22121 peak is independent of the ionic vibrational state. A detailed analysis indicates that these features arise as a result of a dynamic interference between the do and d\u03bc ionization channels and do not imply either the smallness of the d-wave or the smallness of the j_t = 3 angular momentum coupling terms.", "date": "1986-01-17", "date_type": "published", "publication": "Chemical Physics Letters", "volume": "123", "number": "4", "publisher": "Elsevier", "pagerange": "315-320", "id_number": "CaltechAUTHORS:20151117-122645934", "issn": "0009-2614", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151117-122645934", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8218166" } ] }, "other_numbering_system": { "items": [ { "id": "7305", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1016/0009-2614(86)80079-3", "resource_type": "article", "pub_year": "1986", "author_list": "Lynch, D. L.; Dixit, S. N.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/0jymw-eap40", "eprint_id": 62181, "eprint_status": "archive", "datestamp": "2023-08-19 18:19:36", "lastmod": "2023-10-25 16:56:20", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "Robert R." } }, { "id": "Takatsuka-Kazuo", "name": { "family": "Takatsuka", "given": "Kazuo" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Applications of the Schwinger variational principle to electron-molecule collisions and molecular photoionization", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 Elsevier Science Publishers B.V. \n\nReceived July 1985. \n\nThe authors would like to thank A.W. Fliflet, D.K. Watson, M.-T. Lee, T.L. Gibson, M.A.P. Lima, M.E. Smith and D.L. Lynch who have worked with us on many of the developments and applications which we have discussed in this article. Finally, it is a pleasure to acknowledge the continued support of the Chemistry and Physics Programs of the National Science Foundation without which this work would not have been possible.", "abstract": "In this article we present a detailed overview of our studies of molecular photoionization and electron-molecule collisions in which we have used Schwinger-like variational principles and several important extensions of these principles. The various variational functionals and formulations, the interrelationships between these formulations, and a detailed discussion of the numerical and computational procedures which have been used in applications are presented.", "date": "1986-01", "date_type": "published", "publication": "Physics Reports", "volume": "131", "number": "3", "publisher": "Elsevier", "pagerange": "147-221", "id_number": "CaltechAUTHORS:20151118-072214406", "issn": "0370-1573", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151118-072214406", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" } ] }, "doi": "10.1016/0370-1573(86)90147-X", "resource_type": "article", "pub_year": "1986", "author_list": "Lucchese, Robert R.; Takatsuka, Kazuo; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/7v43e-q7r23", "eprint_id": 62354, "eprint_status": "archive", "datestamp": "2023-08-19 18:15:27", "lastmod": "2023-10-25 17:05:06", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } }, { "id": "Dubs-R-L", "name": { "family": "Dubs", "given": "R. L." } }, { "id": "Lynch-D-L", "name": { "family": "Lynch", "given": "D. L." } } ] }, "title": "Dynamics of Single- and Multi-photon Ionisation Processes in Molecules", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1986 CSIRO Australia. \n\nManuscript received 10 April, accepted 11 July 1986. \n\nThe material presented here was based upon research supported by the Chemical Physics Program of the Division of Chemistry of the National Science Foundation. One of us (R.L.D.) acknowledges support from a National Science Foundation Predoctoral Research Fellowship.\n\nPublished - PH860761.pdf
", "abstract": "Single-photon ionisation and resonant multiphoton ionisation studies, which can now be carried out using synchrotron radiation and pulsed dye lasers respectively, are providing important dynamical information on molecular photoionisation. In this paper we discuss some results of our recent studies of several, single- and multi-photon ionisation processes in molecules. The results will be taken from our studies of (i) single-photon ionisation of linear molecules with emphasis on the role of shape and autoionising resonances on these cross\u00b7 sections, (ii) photoionisation from oriented NiCO as a simple but realistic model of photoemission in adsorbate-substrate systems, and (iii) resonant multiphoton ionisation of H_2.", "date": "1986", "date_type": "published", "publication": "Australian Journal of Physics", "volume": "39", "number": "5", "publisher": "CSIRO Publishing", "pagerange": "761-777", "id_number": "CaltechAUTHORS:20151124-080840294", "issn": "0004-9506", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151124-080840294", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF Predoctoral Research Fellowship" } ] }, "doi": "10.1071/PH860761", "primary_object": { "basename": "PH860761.pdf", "url": "https://authors.library.caltech.edu/records/7v43e-q7r23/files/PH860761.pdf" }, "resource_type": "article", "pub_year": "1986", "author_list": "McKoy, V.; Dixit, S. N.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/bh57m-z5f35", "eprint_id": 62289, "eprint_status": "archive", "datestamp": "2023-08-19 18:15:14", "lastmod": "2023-10-25 17:01:40", "type": "book_section", "metadata_visibility": "show", "creators": { "items": [ { "id": "Huo-W-M", "name": { "family": "Hou", "given": "W. M." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "M. A. P." } }, { "id": "Gibson-T-L", "name": { "family": "Gibson", "given": "T. L." } } ] }, "title": "Electron-Nitrogen Molecule Collisions in High-Temperature Nonequilibrium Air", "ispublished": "unpub", "full_text_status": "public", "note": "\u00a9 1986 American Institute of Aeronautics and Astronautics. \n\nPresented as Paper 85-1034 at the AIAA 20th Thermophysics Conference, Williamsburg, VA, June 19-21, 1985. \n\nWe would like to thank Dr. A. U. Hazi for supplying us with his unpublished data. The research of W. H. Huo is supported by NASA under NASA Ames Cooperative Agreement NCC 2-147. The research of V. McKoy, H. A. P. Lima, and T. L. Gibson is supported by NASA under NASA Ames Cooperative Agreement NCC 2-319 .\n\nPublished - 405947.pdf
", "abstract": "Ab initio calculation of vibrational excitation and\nde-excitation cross sections of N_2 by low-energy resonant\nelectron impact have been carried out. The calculation\nincludes initial target state in v = 0-12 and final\ntarget state in v = 0-17. The calculated cross sections\nare found to agree with available experimental data to\nwithin reported experimental error. Effect of target\nrotation has been investigated. Comparison of vibrational\nexcitation cross sections at J = 0, 50, and 150 shows\nthat the major effect of target rotation is to lower the\nresonance energy. Vibrational excitation and de-excitation rate coefficients are tabulated for electron temperatures of 1100-55,000 K. The present tabulation supersedes an earlier compilation by the Naval Research Laboratory that was derived from experimental data with a factor-of-two error. The tabulated rate coefficients are suited for flowfield modeling of aeroassisted orbital transfer vehicles.", "date": "1986", "date_type": "published", "publisher": "American Institute of Aeronautics and Astronautics", "place_of_pub": "New York, NY", "pagerange": "152-196", "id_number": "CaltechAUTHORS:20151120-123218285", "isbn": "978-0-930403-10-2", "book_title": "Thermophysical aspects of re-entry flows", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151120-123218285", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NASA", "grant_number": "NCC 2-147" }, { "agency": "NASA", "grant_number": "NCC 2-319" } ] }, "other_numbering_system": { "items": [ { "id": "85-1034", "name": "AIAA Paper" } ] }, "contributors": { "items": [ { "id": "Moss-J-N", "name": { "family": "Moss", "given": "James N." } }, { "id": "Scott-C-D", "name": { "family": "Scott", "given": "Carl D." } } ] }, "doi": "10.2514/5.9781600865770.0152.0196", "primary_object": { "basename": "405947.pdf", "url": "https://authors.library.caltech.edu/records/bh57m-z5f35/files/405947.pdf" }, "resource_type": "book_section", "pub_year": "1986", "author_list": "Hou, W. M.; McKoy, V.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/606v2-1kk45", "eprint_id": 62296, "eprint_status": "archive", "datestamp": "2023-08-19 18:15:22", "lastmod": "2023-10-25 17:02:06", "type": "book_section", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "Marco A. P." } }, { "id": "Gibson-T-L", "name": { "family": "Gibson", "given": "Thomas L." } }, { "id": "Brescansin-L-M", "name": { "family": "Brescansin", "given": "Luiz M." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Huo-W-M", "name": { "family": "Huo", "given": "Winifred M." } } ] }, "title": "Studies of Elastic and Electronically Inelastic Electron-Molecule Collisions", "ispublished": "unpub", "full_text_status": "restricted", "note": "\u00a9 1985 Springer. \n\nThis material is based upon research supported by the National Science Foundation under Grant No. PHY-8213992 and by the NASA-Ames Cooperative Agreement No. NCC2-319. One of us (M.A.P.L.) acknowledges financial support from the Comiss\u00e3o Nacional de Energia Nuclear (CNEN), Rio de Janeiro, Brazil. Another (L.M.B.) acknowledges a fellowship from Conselho Nacional de Desenvolvimento Cientifico e Tecnol\u03ccgico (CNPq), Brazil. Two of us (M.A.P.L. and L.M.B.) acknowledge financial support from the Funda\u00e7\u00e3o de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP), Brazil. The research of W.M.H. is supported by the National Aeronautics and Space Administration NASA-Ames Cooperative Agreement No. NCC2-147.", "abstract": "Cross-sections for the scattering of low-energy electrons by molecules play an important role in the modeling of swarm and plasma etching systems, gas lasers, and planetary atmospheres. In contrast to the related atomic problem, the progress to date in both theoretical and experimental studies of electron-molecule scattering cross-sections has been limited [1]. On the theoretical side, this situation is primarily due to the additional complexities arising from the nonspherical potential fields of molecular targets. Most studies of electronic excitation of molecules by low-energy electrons have hence been carried out using low-order theories. These include plane-wave theories such as the Born Ochkur-Rudge approximations [2, 3], the impact-parameter method [4], and distorted-wave theories [5, 6]. Several studies of elastic scattering by molecules have also used local approximations to the nonlocal exchange potentials [7]. Although such theories and approximations can be computationally easy to apply, they do not contain enough of the collision physics to yield consistently reliable differential and integral cross sections, particularly at low and intermediate energies [8]. What is clearly needed are theoretical methods which can provide quantitatively reliable cross-sections for the elastic and inelastic scattering of low-energy electrons by molecules.", "date": "1986", "date_type": "published", "publisher": "Springer New York", "place_of_pub": "New York, NY", "pagerange": "239-264", "id_number": "CaltechAUTHORS:20151120-134534673", "isbn": "978-1-4612-9104-6", "book_title": "Swarm Studies and Inelastic Electron-Molecule Collisions", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151120-134534673", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "PHY-8213992" }, { "agency": "NASA", "grant_number": "NCC2-319" }, { "agency": "Comiss\u00e3o Nacional de Energia Nuclear (CNEN)" }, { "agency": "Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq)" }, { "agency": "Funda\u00e7\u00e3o de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP)" }, { "agency": "NASA", "grant_number": "NCC2-147" } ] }, "contributors": { "items": [ { "id": "Pitchford-L-C", "name": { "family": "Pitchford", "given": "Leanne C." } }, { "id": "McKoy-B-V", "name": { "family": "McKoy", "given": "B. Vincent" } }, { "id": "Chutjian-A", "name": { "family": "Chutjian", "given": "Ara" } }, { "id": "Trajmar-S", "name": { "family": "Trajmar", "given": "Sandor" } } ] }, "doi": "10.1007/978-1-4612-4662-6_37", "resource_type": "book_section", "pub_year": "1986", "author_list": "Lima, Marco A. P.; Gibson, Thomas L.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/njg45-eqy72", "eprint_id": 32168, "eprint_status": "archive", "datestamp": "2023-08-19 18:09:50", "lastmod": "2023-10-17 23:00:52", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "Marco A. P." } }, { "id": "Gibson-T-L", "name": { "family": "Gibson", "given": "Thomas L." } }, { "id": "Huo-W-M", "name": { "family": "Huo", "given": "Winifred M." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Cross sections for electron impact excitation of the b^3\u03a3_u^+ state of H_2: an application of the Schwinger multichannel variational method", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1985 The Institute of Physics. Received 16 September 1985. \nWe would like to thank Drs B Schneider and L Collins for helpful discussions. We would also like to thank Drs B Schneider, L Collins, S Trajmar, C Noble, and H\nNishimura for making their results available to us prior to publication. One of us (MAPL) acknowledges the financial support from the Comiss\u00e3o Nacional de Energia Nuclear (CNEN), Rio de Janeiro, Brazil. The research of WMH is supported by the National Aeronautics and Space Administration NASA-Ames Cooperative Agreement No NCC2-147. This material is based upon research supported by the National Science Foundation under Grant No PHY-8213992 and by the NASA-Ames Cooperative\nAgreement No NCC2-319.", "abstract": "In this and two accompanying letters, the results of calculations of the cross sections for electron impact excitation of the b^3\u03a3_u^+ state of H_2, for collision energies from near threshold to 30 eV, are presented. The results are obtained using a multichannel extension of the Schwinger variational principle at the two-state level. The quantitative agreement between the integral cross sections of these three studies is very good. Inclusion of correlation terms in the scattering wavefunctions, which relax the orthogonality between bound and continuum orbitals is seen to affect the cross sections substantially. Although a comparison of these calculated cross sections with available experimental data is encouraging, some serious discrepancies exist.", "date": "1985-12-28", "date_type": "published", "publication": "Journal of Physics B: Atomic and Molecular Physics", "volume": "18", "number": "24", "publisher": "IOP", "pagerange": "L865-L870", "id_number": "CaltechAUTHORS:20120628-104127544", "issn": "0953-4075", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120628-104127544", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Comiss\u00e3o Nacional de Energia Nuclear (CNEN)" }, { "agency": "NASA-Ames Cooperative Agreement", "grant_number": "NCC2-147" }, { "agency": "NSF", "grant_number": "PHY-8213992" }, { "agency": "NASA-Ames Cooperative Agreement", "grant_number": "NCC2-319" } ] }, "doi": "10.1088/0022-3700/18/24/007", "resource_type": "article", "pub_year": "1985", "author_list": "Lima, Marco A. P.; Gibson, Thomas L.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/xg8dy-1n667", "eprint_id": 11324, "eprint_status": "archive", "datestamp": "2023-08-22 04:35:28", "lastmod": "2023-10-16 23:43:34", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Dubs-R-L", "name": { "family": "Dubs", "given": "Richard L." } }, { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Circular dichroism in photoelectron angular distributions from adsorbed atoms", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91985 The American Physical Society. \n\nReceived 23 May 1985. \n\nOne of us (R.L.D.) gratefully acknowledges support from the National Science Foundation. This work was supported by the National Science Foundation Grant No. CHE-8218166.\n\nPublished - DUBprb85.pdf
", "abstract": "The theory of circular dichroism in the photoelectron angular distributions (CDAD) of oriented linear molecules is applied to the photoionization of adsorbed atoms. CDAD is shown to offer much greater detail about the adatom than is available from standard angle-resolved photoionization studies. For oriented atomic orbitals, CDAD is shown to arise solely from interference between the l\u2192l+1 and l\u2192l-1 photoionization channels. In addition, for both adsorbed atoms and oriented molecules, CDAD is shown to arise entirely from the non-plane-wave nature of the final state. A simple calculation of CDAD from an oxygen-atom p orbital is given.", "date": "1985-12-15", "date_type": "published", "publication": "Physical Review B", "volume": "32", "number": "12", "publisher": "American Physical Society", "pagerange": "8389-8391", "id_number": "CaltechAUTHORS:DUBprb85", "issn": "0163-1829", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:DUBprb85", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "National Science Foundation", "grant_number": "CHE-8218166" } ] }, "doi": "10.1103/PhysRevB.32.8389", "primary_object": { "basename": "DUBprb85.pdf", "url": "https://authors.library.caltech.edu/records/xg8dy-1n667/files/DUBprb85.pdf" }, "resource_type": "article", "pub_year": "1985", "author_list": "Dubs, Richard L.; Dixit, S. N.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/4dz8j-ge968", "eprint_id": 6625, "eprint_status": "archive", "datestamp": "2023-08-22 04:34:48", "lastmod": "2023-10-16 20:26:31", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Brescansin-L-M", "name": { "family": "Brescansin", "given": "Luiz M." } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "Marco A. P." } }, { "id": "Huo-W-M", "name": { "family": "Huo", "given": "Winifred M." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Electronic excitation of oriented molecules by low-energy electrons: An application to H2", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91985 The American Physical Society \n\nReceived 20 May 1985 \n\nOne of us (L.M.B.) acknowledges the financial support Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq), Bras\u00edlia, Brasil, and Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo (FAPESP), S\u00e3o Paulo, Brasil. Another of us (M.A.P.L.) acknowledges the support from the Comiss\u00e3o Nacional de Energia Nuclear (CNEN), Rio de Janeiro, Brasil. Another of us (W.M.H.) is supported by the National Aeronautics and Space Administration under NASA-Ames Cooperative Agreement No. NCC 2-147. This research is based upon work supported by the National Science Foundation under Grant No. PHY82-13992.", "abstract": "We report inelastic differential cross sections for electronic excitation of an oriented molecule by low-energy electrons. Specifically we look at the dependence of these cross sections for the X1\u03a3g+\u2192b3\u03a3u+ transition in H2 on both incident and scattered angles as well as on impact energy. These electron scattering cross sections exhibit a pronounced dependence on the incident and scattered angles, which suggests that related electron-energy-loss spectroscopy studies can be a useful probe of adsorbate-substrate structure.", "date": "1985-12-01", "date_type": "published", "publication": "Physical Review B", "volume": "32", "number": "11", "publisher": "Physical Review B", "pagerange": "7122-7128", "id_number": "CaltechAUTHORS:BREprb85", "issn": "0163-1829", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:BREprb85", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevB.32.7122", "primary_object": { "basename": "BREprb85.pdf", "url": "https://authors.library.caltech.edu/records/4dz8j-ge968/files/BREprb85.pdf" }, "resource_type": "article", "pub_year": "1985", "author_list": "Brescansin, Luiz M.; Lima, Marco A. P.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/ary3a-r8c40", "eprint_id": 3645, "eprint_status": "archive", "datestamp": "2023-08-22 04:32:52", "lastmod": "2023-10-16 16:04:45", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "Marco A. P." } }, { "id": "Gibson-T-L", "name": { "family": "Gibson", "given": "Thomas L." } }, { "id": "Huo-W-M", "name": { "family": "Huo", "given": "Winifred M." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Studies of electron\u2013polyatomic-molecule collisions: Applications to e-CH4", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91985 The American Physical Society. \n\nReceived 8 April 1985. \n\nOne of us (M.A.P.L.) acknowledges financial support from the Comissao Nacional de Energia Nuclear (CNEN), Rio de Janeiro, Brazil. This material is based upon research supported by the National Science Foundation under Grant No. PHY-82-13992. The research of W.M.H. is supported by the National Aeronautics and Space Administration under NASA-Ames Cooperative Agreement No. NCC 2-147.", "abstract": "We report the first application of the Schwinger multichannel formulation to low-energy electron collisions with a nonlinear polyatomic target. Integral and differential cross sections are obtained for e-CH4 collisions from 3 to 20 eV at the static-plus-exchange interaction level. In these studies the exchange potential is directly evaluated and not approximated by local models. An interesting feature of the small-angle differential cross section is ascribed to polarization effects and not reproduced at the static-plus-exchange level. Our differential cross sections are found to be in reasonable agreement with existing measurements at 7.5 eV and higher energies.", "date": "1985-11-01", "date_type": "published", "publication": "Physical Review A", "volume": "32", "number": "5", "publisher": "Physical Review A", "pagerange": "2696-2701", "id_number": "CaltechAUTHORS:LIMpra85", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:LIMpra85", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.32.2696", "primary_object": { "basename": "LIMpra85.pdf", "url": "https://authors.library.caltech.edu/records/ary3a-r8c40/files/LIMpra85.pdf" }, "resource_type": "article", "pub_year": "1985", "author_list": "Lima, Marco A. P.; Gibson, Thomas L.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/s86xy-21457", "eprint_id": 7481, "eprint_status": "archive", "datestamp": "2023-08-22 04:27:55", "lastmod": "2023-10-16 20:56:01", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } }, { "id": "Lynch-D-L", "name": { "family": "Lynch", "given": "D. L." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Huo-W-M", "name": { "family": "Huo", "given": "Winifred M." } } ] }, "title": "Rotational branching ratios in (1+1) resonant-enhanced multiphoton ionization of NO via the A 2\u03a3+ state", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91985 The American Physical Society. \n\nReceived 20 May 1985. \n\nThis material is based upon research supported by the National Science Foundation under Grant No. CHE-8218166.", "abstract": "The rotational branching ratios resulting from (1+1) resonant-enhanced multiphoton ionization of NO via the A 2\u03a3+ Rydberg state are analyzed. Theoretical results using ab initio molecular parameters agree reasonably well with recent experimental data. More importantly, the analysis underscores the importance of the molecular nature of the problem and its resulting complexities. It is shown that, for photoionization of a \u03a3 state that leaves the ion in a \u03a3 state, the allowed rotational states of the ion satisfy the selection rule \u0394N+l=odd, where \u0394N is the difference in (electronic + rotational) quantum numbers for the neutral and for the ion, and l is the partial wave of the electron. Based on this selection rule, it follows that the predominantly gerade 3s\u03c3 Rydberg orbital of the A 2\u03a3+ state couples only to the ungerade channel in the continuum (l odd), thereby suppressing the \u0394N=\u00b11 peaks, in agreement with experiment. The molecular nature of the ionic potential leads to strong l mixing in electronic continuum orbitals. In fact, the influence of a nearby shape resonance causes the f wave to be dominant in the \u03c3 channel.", "date": "1985-08-01", "date_type": "published", "publication": "Physical Review A", "volume": "32", "number": "2", "publisher": "Physical Review A", "pagerange": "1267-1270", "id_number": "CaltechAUTHORS:DIXpra85", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:DIXpra85", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.32.1267", "primary_object": { "basename": "DIXpra85.pdf", "url": "https://authors.library.caltech.edu/records/s86xy-21457/files/DIXpra85.pdf" }, "resource_type": "article", "pub_year": "1985", "author_list": "Dixit, S. N.; Lynch, D. L.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/6vcy8-avk11", "eprint_id": 32179, "eprint_status": "archive", "datestamp": "2023-08-22 04:23:09", "lastmod": "2023-10-17 23:01:16", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Smith-M-E", "name": { "family": "Smith", "given": "Maile E." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "Robert R." } } ] }, "title": "Multiplet\u2010specific shape resonant features in photoionization of NO", "ispublished": "pub", "full_text_status": "public", "keywords": "nitric oxide; photoionization; cross sections; photoelectron spectroscopy", "note": "\u00a9 1985 American Institute of Physics.\n\nReceived 1 October 1984; accepted 15 October 1984.\n\nOne of us (MES) acknowledges support of a National\nScience Foundation predoctoral fellowship and also thanks\nDr. Marvin Goodgame for several helpful conversations.\nThis material is based upon research supported by the\nNational Science Foundation under Grant No. CHE-8218166. The authors acknowledge computing support\nfrom the National Center for Atmospheric Research\n(NCAR) which is sponsored by the National Science\nFoundation. The research reported in this paper made\nuse of the Dreyfus-NSF Theoretical Chemistry Computer\nwhich was funded through grants from the Camille &\nHenry Dreyfus Foundation, the National Science Foundation\n(Grant No. CHE-7820235), and the Sloan Fund\nof the California Institute of Technology.\n\nPublished - SMIjcp85.pdf
", "abstract": "We report photoionization cross sections and asymmetry parameters for the 5\u03c3 and 4\u03c3 levels of NO obtained using numerical photoelectron continuum functions. For the 5\u03c3 orbital multiplet\u2010specific potentials lead to shape\u2010resonant cross sections which show significant nonstatistical multiplet behavior. This behavior, which reflects the sensitivity of shape resonances to the exchange component of the molecular ion potential, is most prominently characterized by resonance peaks at substantially different photoelectron kinetic energies in the two multiplet channels. Comparison of the calculated cross sections with available experimental data for NO shows somewhat poorer agreement than has been seen in the photoionization of closed\u2010shell systems such as N_2 and CO. This difference reflects the more complex nature of photoionization processes in open\u2010shell molecules.", "date": "1985-05-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "82", "number": "9", "publisher": "American Institute of Physics", "pagerange": "4147-4154", "id_number": "CaltechAUTHORS:20120628-154808793", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120628-154808793", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF Predoctoral Fellowship" }, { "agency": "NSF", "grant_number": "CHE-8218166" }, { "agency": "National Center for Atmospheric Research (NCAR)" }, { "agency": "Camille and Henry Dreyfus Foundation" }, { "agency": "NSF", "grant_number": "CHE-7820235" }, { "agency": "Caltech Sloan Fund" } ] }, "doi": "10.1063/1.448857", "primary_object": { "basename": "SMIjcp85.pdf", "url": "https://authors.library.caltech.edu/records/6vcy8-avk11/files/SMIjcp85.pdf" }, "resource_type": "article", "pub_year": "1985", "author_list": "Smith, Maile E.; McKoy, Vincent; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/a4g2a-4qz11", "eprint_id": 32171, "eprint_status": "archive", "datestamp": "2023-08-19 17:44:21", "lastmod": "2023-10-17 23:00:59", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Theory of resonantly enhanced multiphoton processes in\n molecules", "ispublished": "pub", "full_text_status": "public", "keywords": "MULTI\u2212PHOTON PROCESSES, PHOTOIONIZATION, ANGULAR DISTRIBUTION, POLYATOMIC MOLECULES, NONLINEAR OPTICS", "note": "\u00a9 1985 American Institute of Physics. Received 16 August 1984; accepted 5 October 1984. One of us (S.N.D.) acknowledges useful discussions with Peter Lambropoulos. This material is based upon research supported by the National Science Foundation under Grant No. CHE-8218166.\n\nPublished - DIXjcp85.pdf
", "abstract": "In this paper we formulate a theory for the analysis of resonant enhanced multiphoton ionization processes in molecules. Our approach consists of viewing the (n+m) photon ionization process from an isotropic initial state as m\u2010photon ionization out of an oriented, excited state. The orientation in this resonant state, which is reached by n\u2010photon excitation from the initial state, is nonisotropic, and is characteristic of this absorption process. The ionization simply probes this anisotropic population. The calculation of the REMPI process thus consists of determining the anisotropy created in the resonant state and then coupling this anisotropic population to ionization out of it. While the former is accomplished by the solution of appropriate density matrix equations, the latter is done by coupling these density matrix elements to angle\u2010resolved ionization rates out of this state. An attractive feature of this approach is that the influence of saturation effects, and other interactions, such as collisions, on the photoelectron properties is easily understood and incorporated. General expressions are derived for photoelectron angular distributions. Based on these, several properties of the angular distributions that follow purely on symmetry considerations are discussed. One of the new features that emerge out of this work is the saturation induced anisotropy in REMPI. In this effect higher order contributions to the angular distributions appear since saturation influences different ionization channels differently thereby creating an additional anisotropy in the excited state.", "date": "1985-04-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "82", "number": "8", "publisher": "American Institute of Physics", "pagerange": "3546-3553", "id_number": "CaltechAUTHORS:20120628-111541172", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120628-111541172", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8218166" } ] }, "doi": "10.1063/1.448934", "primary_object": { "basename": "DIXjcp85.pdf", "url": "https://authors.library.caltech.edu/records/a4g2a-4qz11/files/DIXjcp85.pdf" }, "resource_type": "article", "pub_year": "1985", "author_list": "Dixit, S. N. and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/vftah-wzx74", "eprint_id": 11323, "eprint_status": "archive", "datestamp": "2023-08-22 04:19:46", "lastmod": "2023-10-16 23:43:32", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Dubs-R-L", "name": { "family": "Dubs", "given": "Richard L." } }, { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Circular Dichroism in Photoelectron Angular Distributions from Oriented Linear Molecules", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91985 The American Physical Society. \n\nReceived 25 January 1985. \n\nWe thank Diane L. Lynch for supplying us with the CO 4\u03c3 dynamical coefficients. One of us (R.L.D.) acknowledges support from a National Science Foundation Predoctoral Research Fellowship. This material is based upon work supported by the National Science Foundation under Grant No. CHE-8218166. The research reported in this paper made use of the Dreyfus-National Science Foundation Theoretical Chemistry Computer which was funded through grants from the Camille & Henry Dreyfus Foundation, the National Science Foundation (Grant No. CHE-7820235), and the Sloan Fund of the California Institute of Technology.\n\nPublished - DUBprl85.pdf
", "abstract": "We show that circular dichroism exists in the photoelectron angular distributions from oriented linear molecules in the electric dipole approximation. Contributions to the dichroism arise solely from interferences between degenerate photoelectron continua with m values differing by \u00b11. We identify specific photon-propagation, electron-detection configurations where circular dichroism will be observable. Finally, we illustrate the magnitude of this effect through ab initio calculations for photoionization out of the 4\u03c3 orbital of an oriented CO molecule.", "date": "1985-03-25", "date_type": "published", "publication": "Physical Review Letters", "volume": "54", "number": "12", "publisher": "American Physical Society", "pagerange": "1249-1251", "id_number": "CaltechAUTHORS:DUBprl85", "issn": "0031-9007", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:DUBprl85", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "National Science Foundation", "grant_number": "Predoctoral Research Fellowship" }, { "agency": "National Science Foundation", "grant_number": "CHE-8218166" }, { "agency": "Camille and Henry Dreyfus Foundation" }, { "agency": "National Science Foundation", "grant_number": "CHE-7820235" }, { "agency": "Sloan Fund, California Institute of Technology" } ] }, "doi": "10.1103/PhysRevLett.54.1249", "primary_object": { "basename": "DUBprl85.pdf", "url": "https://authors.library.caltech.edu/records/vftah-wzx74/files/DUBprl85.pdf" }, "resource_type": "article", "pub_year": "1985", "author_list": "Dubs, Richard L.; Dixit, S. N.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/8gnk7-n6782", "eprint_id": 6070, "eprint_status": "archive", "datestamp": "2023-08-22 04:08:51", "lastmod": "2023-10-16 20:07:13", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Gibson-T-L", "name": { "family": "Gibson", "given": "Thomas L." } }, { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "Marco A. P." } }, { "id": "Takatsuka-Kazuo", "name": { "family": "Takatsuka", "given": "Kazuo" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Ab initio inclusion of polarization effects in the Schwinger multichannel formulation: Application to elastic e-H_2 scattering", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1984 The American Physical Society \n\nReceived 29 May 1984 \n\nOne of us (M.A.P.L.) acknowledges the support of a fellowship from the Comiss\u00e3o Nacional de Energia Nuclear (CNEN), Rio de Janiero, Brazil. This material is based upon research supported by the National Science Foundation under Grant No. PHY-82-13992. The authors acknowledge computing support from the National Center for Atmospheric Research (NCAR), which is sponsored by the National Science Foundation.\n\nPublished - GIBpra84.pdf
", "abstract": "To assess the accuracy with which polarization is represented in the Schwinger multichannel formulation, we have calculated elastic integral and differential scattering cross sections for e-H2 collisions from 1 to 10 eV. Our ab initio results are found to be in good agreement with other recent theoretical studies and with a variety of experimental data including measured differential cross sections. Our method is designed to be applicable to electronically inelastic collisions and to closed-shell targent molecules of arbitrary geometry.", "date": "1984-12", "date_type": "published", "publication": "Physical Review A", "volume": "30", "number": "6", "publisher": "American Physical Society", "pagerange": "3005-3011", "id_number": "CaltechAUTHORS:GIBpra84", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:GIBpra84", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Comiss\u00e3o Nacional de Energia Nuclear (CNEN)" }, { "agency": "NSF", "grant_number": "PHY-82-13992" }, { "agency": "National Center for Atmospheric Research (NCAR)" } ] }, "doi": "10.1103/PhysRevA.30.3005", "primary_object": { "basename": "GIBpra84.pdf", "url": "https://authors.library.caltech.edu/records/8gnk7-n6782/files/GIBpra84.pdf" }, "resource_type": "article", "pub_year": "1984", "author_list": "Gibson, Thomas L.; Lima, Marco A. P.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/dtmqk-nga22", "eprint_id": 32224, "eprint_status": "archive", "datestamp": "2023-08-19 17:16:50", "lastmod": "2023-10-17 23:03:21", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } }, { "id": "Lynch-D-L", "name": { "family": "Lynch", "given": "D. L." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Three-photon resonant four-photon ionization of H_2 via the C^1 \u220f_u state", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1984 The American Physical Society. Received 4 September 1984; published in the issue dated December 1984. The authors wish to thank R. J. Cave and V. K. Babamov for providing us with the finite element program used for calculating the vibrational wave functions. This research was supported by the National Science Foundation under Grant No. CHE-8218166. The research reported in this paper made use of the Dreyfus-National Science Foundation Theoretical Chemistry Computer which was funded through grants from the Camille & Henry Dreyfus Foundation, the National Science Foundation (Grant No. CHE-7820235), and the Sloan Fund of the California Institute of Technology.\n\nPublished - DIXpra84.pdf
", "abstract": "Ab initio calculations are presented for the vibrational branching ratios in three-photon resonant four-photon ionization of H_2 via the C^1\u03a0_u state. Energy and internuclear distance dependences of the boundfree electronic transition matrix element are explicitly included to estimate deviations from the Franck-Condon approximation. While our calculated branching ratios confirm certain important trends seen experimentally, some differences remain.", "date": "1984-12", "date_type": "published", "publication": "Physical Review A", "volume": "30", "number": "6", "publisher": "American Physical Society", "pagerange": "3332-3335", "id_number": "CaltechAUTHORS:20120702-092209500", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120702-092209500", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8218166" }, { "agency": "Camille and Henry Dreyfus Foundation" }, { "agency": "NSF", "grant_number": "CHE-7820235" }, { "agency": "Caltech Sloan Fund" } ] }, "doi": "10.1103/PhysRevA.30.3332", "primary_object": { "basename": "DIXpra84.pdf", "url": "https://authors.library.caltech.edu/records/dtmqk-nga22/files/DIXpra84.pdf" }, "resource_type": "article", "pub_year": "1984", "author_list": "Dixit, S. N.; Lynch, D. L.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/fq6ph-c8x52", "eprint_id": 7211, "eprint_status": "archive", "datestamp": "2023-08-22 04:06:13", "lastmod": "2023-10-16 20:46:39", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Takatsuka-K", "name": { "family": "Takatsuka", "given": "Kazuo" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Scattering formulation based on an amplitude-independent variational principle", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1984 The American Physical Society. \n\nReceived 12 January 1984; revised 5 June 1984.\n\nPublished - TAKpra84b.pdf
", "abstract": "In this paper we reply to the preceding Comment by Abdel-Raouf concerning several features of an amplitude-independent variational principle which we have recently proposed. The most substantive discussion concerns the nature of the singularities which can arise in one of these variational principles. The specific variational principle involved contains the Hamiltonian and not the Green's-function operator.", "date": "1984-11", "date_type": "published", "publication": "Physical Review A", "volume": "30", "number": "5", "publisher": "American Physical Society", "pagerange": "2799-2801", "id_number": "CaltechAUTHORS:TAKpra84b", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:TAKpra84b", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.30.2799", "primary_object": { "basename": "TAKpra84b.pdf", "url": "https://authors.library.caltech.edu/records/fq6ph-c8x52/files/TAKpra84b.pdf" }, "resource_type": "article", "pub_year": "1984", "author_list": "Takatsuka, Kazuo and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/x9nx6-0eb73", "eprint_id": 2965, "eprint_status": "archive", "datestamp": "2023-08-22 04:04:37", "lastmod": "2023-10-13 23:50:08", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lima-M-A-P", "name": { "family": "Lima", "given": "Marco A. P." } }, { "id": "Gibson-T-L", "name": { "family": "Gibson", "given": "Thomas L." } }, { "id": "Takatsuka-K", "name": { "family": "Takatsuka", "given": "Kazuo" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Multichannel Schwinger variational cross sections for electron-impact excitation of the b 3\u03a3u+ state in H_2", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1984 The American Physical Society. \n\nReceived 6 April 1984. \n\nOne of us (M.A.P.L.) acknowledges the support from the Comissao Nacional de Energia Nuclear (CNEN), Rio de Janeiro, Brazil. This material is based upon research supported by the National Science Foundation under Grant No. PHY-82-13992. The authors acknowledge computing support from the National Center for Atmospheric Research (NCAR), which is sponsored by the National Science Foundation.\n\nPublished - LIMpra84.pdf
", "abstract": "As a first application of the Schwinger multichannel theory, we have calculated integral and differential cross sections for electron-impact excitation of the transition X 1\u03a3g+\u2192b 3\u03a3u+ in H2 for scattering energies from 13 to 30 eV at the two-state level. We find good agreement between our integral cross sections and the results obtained previously in a two-state close-coupling study. Our method does not rely on single-center expansions to calculate the body-frame scattering amplitude and is designed to be applicable to molecules of arbitrary geometry.", "date": "1984-10", "date_type": "published", "publication": "Physical Review A", "volume": "30", "number": "4", "publisher": "American Physical Society", "pagerange": "1741-1746", "id_number": "CaltechAUTHORS:LIMpra84", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:LIMpra84", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Comissao Nacional de Energia Nuclear (CNEN)" }, { "agency": "NSF", "grant_number": "PHY-82-13992" }, { "agency": "National Center for Atmospheric Research (NCAR)" } ] }, "doi": "10.1103/PhysRevA.30.1741", "primary_object": { "basename": "LIMpra84.pdf", "url": "https://authors.library.caltech.edu/records/x9nx6-0eb73/files/LIMpra84.pdf" }, "resource_type": "article", "pub_year": "1984", "author_list": "Lima, Marco A. P.; Gibson, Thomas L.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/3ta5h-cc459", "eprint_id": 7210, "eprint_status": "archive", "datestamp": "2023-08-22 04:04:52", "lastmod": "2023-10-16 20:46:37", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Takatsuka-Kazuo", "name": { "family": "Takatsuka", "given": "Kazuo" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Theory of electronically inelastic scattering of electrons by molecules", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1984 The American Physical Society. \n\nReceived 6 April 1984. \n\nWe would like to thank Dr. T. Gibson and Mr. M. Lima for extensive and helpful discussions concerning various aspects of this manuscript. This material is based upon work supported by the National Science Foundation under Grant No. PHY-82-13992.\n\nPublished - TAKpra84a.pdf
", "abstract": "We discuss a multichannel formulation of the Schwinger and a related variational principle (of one order higher than the Schwinger principle) in a form suitable for application to the scattering of low-energy electrons by both linear and nonlinear molecules. The theory includes the effects of polarization straightforwardly and should be particularly useful for obtaining electronically inelastic cross sections. An expansion of the trial scattering wave function in a discrete basis is possible. With certain choices for these basis functions this feature can be particularly advantageous.", "date": "1984-10", "date_type": "published", "publication": "Physical Review A", "volume": "30", "number": "4", "publisher": "American Physical Society", "pagerange": "1734-1740", "id_number": "CaltechAUTHORS:TAKpra84a", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:TAKpra84a", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "PHY-82-13992" } ] }, "doi": "10.1103/PhysRevA.30.1734", "primary_object": { "basename": "TAKpra84a.pdf", "url": "https://authors.library.caltech.edu/records/3ta5h-cc459/files/TAKpra84a.pdf" }, "resource_type": "article", "pub_year": "1984", "author_list": "Takatsuka, Kazuo and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/5jknj-xy341", "eprint_id": 62024, "eprint_status": "archive", "datestamp": "2023-08-19 17:10:00", "lastmod": "2024-01-13 16:28:04", "type": "book_section", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lynch-D-L", "name": { "family": "Lynch", "given": "D. L." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "R. R." } } ] }, "title": "Dynamics of Molecular Photoionization Processes", "ispublished": "unpub", "full_text_status": "restricted", "note": "\u00a9 1984 American Chemical Society. \n\nRECEIVED June 11, 1984. \n\nThis material is based upon research supported by the National Science Foundation under Grant No. CHE-8218166. The authors acknowledge computing support from the National Center for Atmospheric Research (NCAR) which is sponsored by the National Science Foundation. This is Contribution No. 7025 from the Arthur Amos Noyes Laboratory of Chemical Physics, California Institute of Technology.", "abstract": "Increasing amounts of data have shown that shape resonances play an important role in molecular photoionization. These resonances can lead to significant deviations of the vibrational branching ratios from Franck-Condon predictions and to vibrational state dependence of the photoelectron asymmetry parameters. They are one-electron in nature and their properties are determined primarily by the molecular core potential. These features suggest that their role in photoionization should be studied using realistic molecular potentials and photoelectron continuum states. We will first discuss the relevant aspects of the method we have developed for studying the electronic Hartree-Fock continuum states needed in molecular photoionization. We will then present the results of applications of this approach to resonant photoionization in several molecules including N_2, CO, CO_2, C_2H_2, and C_2N_2. Our emphasis will be on a comparison of these results both with experimental data and other theoretical predictions.", "date": "1984-09-28", "date_type": "published", "publisher": "American Chemical Society", "place_of_pub": "Washington, DC", "pagerange": "89-112", "id_number": "CaltechAUTHORS:20151110-102838552", "isbn": "0-8412-0865-4", "book_title": "Resonances in Electron-Molecule Scattering, van der Waals Complexes, and Reactive Chemical Dynamics", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151110-102838552", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8218166" } ] }, "other_numbering_system": { "items": [ { "id": "7025", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "contributors": { "items": [ { "id": "Truhlar-D-G", "name": { "family": "Truhlar", "given": "Donald G." } } ] }, "doi": "10.1021/bk-1984-0263.ch006", "resource_type": "book_section", "pub_year": "1984", "author_list": "Lynch, D. L.; McKoy, V.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/gs6g9-9ba12", "eprint_id": 85618, "eprint_status": "archive", "datestamp": "2023-08-19 17:10:14", "lastmod": "2024-01-14 19:34:21", "type": "book_section", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lynch-D-L", "name": { "family": "Lynch", "given": "D. L." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "R. R." } } ] }, "title": "Dynamics of Molecular Photoionization Processes", "ispublished": "unpub", "full_text_status": "restricted", "note": "\u00a9 1984 American Chemical Society. \n\nReceived June 11, 1984. Published in print 28 September 1984.\n\nThis material i s based upon research supported by the National Science Foundation under Grant No. CHE-8218166. The authors acknowledge computing support from the National Center for Atmospheric Research (NCAR) which i s sponsored by the National Science Foundation. This is Contribution No. 7025 from the Arthur Amos Noyes Laboratory of Chemical Physics, California Institute of Technology.", "abstract": "Increasing amounts of data have shown that shape resonances play an important role in molecular photoionization. These resonances can lead to significant deviations of the vibrational branching ratios from Franck-Condon predictions and to vibrational state dependence of the photoelectron asymmetry parameters. They are one-electron in nature and their properties are determined primarily by the molecular core potential. These features suggest that their role in photoionization should be studied using realistic molecular potentials and photoelectron continuum states. We will first discuss the relevant aspects of the method we have developed for studying the electronic Hartree-Fock continuum states needed in molecular photoionization. We will then present the results of applications of this approach to resonant photoionization in several molecules including N_2, CO, CO_2, C_2H_2, and C_2N_2. Our emphasis will be on a comparison of these results both with experimental data and other theoretical predictions.", "date": "1984-09-28", "date_type": "published", "publisher": "American Chemical Society", "place_of_pub": "Washington, DC", "pagerange": "89-112", "id_number": "CaltechAUTHORS:20180404-153728354", "isbn": "9780841208650", "book_title": "Resonances", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20180404-153728354", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8218166" }, { "agency": "National Center for Atmospheric Research (NCAR)" } ] }, "other_numbering_system": { "items": [ { "id": "7025", "name": "Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1021/bk-1984-0263.ch006", "resource_type": "book_section", "pub_year": "1984", "author_list": "Lynch, D. L.; McKoy, V.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/hpynw-yjz98", "eprint_id": 6106, "eprint_status": "archive", "datestamp": "2023-08-22 04:03:30", "lastmod": "2023-10-16 20:08:22", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lynch-D-L", "name": { "family": "Lynch", "given": "D. L." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Relaxation effects in molecular K-shell photoionization", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91984 The American Physical Society \n\nReceived 4 June 1984 \n\nOne of the authors (V.McK.) would like to acknowledge very helpful discussions with Dr. L. Collins, Dr. A. Hazi, Dr. T. Rescigno, and Dr. B. Schneider. We also thank Dr. W.A. Goddard III and Dr. A. Voter for considerable help on the treatment of the nonorthogonality feature arising from these studies. This material is based upon work supported by the National Science Foundation under Grant No. CHE-8218166. The authors acknowledge computing support from the National Center for Atmospheric Research (NCAR) which is sponsored by the National Science Foundation.", "abstract": "The effects of core relaxation on the shape-resonant K-shell photoionization cross section in N2 are shown to be very significant. Cross relaxation produces substantial broadening and shifting of the shape resonance to higher energy. The results suggest that the frozen-core approximation may not be an appropriate model for K-shell photoionization involving a low-energy shape resonance.", "date": "1984-09-01", "date_type": "published", "publication": "Physical Review A", "volume": "30", "number": "3", "publisher": "Physical Review A", "pagerange": "1561-1564", "id_number": "CaltechAUTHORS:LYNpra84", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:LYNpra84", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.30.1561", "primary_object": { "basename": "LYNpra84.pdf", "url": "https://authors.library.caltech.edu/records/hpynw-yjz98/files/LYNpra84.pdf" }, "resource_type": "article", "pub_year": "1984", "author_list": "Lynch, D. L. and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/h67d5-99v68", "eprint_id": 62025, "eprint_status": "archive", "datestamp": "2023-08-19 17:02:26", "lastmod": "2023-10-25 16:43:53", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Carlson-T-A", "name": { "family": "Carlson", "given": "T. A." } }, { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "R. R." } } ] }, "title": "Photoelectron dynamics of molecules", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1984 American Chemical Society. \n\n(Received: February 17, 1984) \n\nV. McK. and R.R.L. thank the National Science Foundation for support of this research under Grant No. CHE-8218166. T.A.C. acknowledges support of the Division of Chemical Sciences, Office of Basic Energy Science, US. Department of Energy, under Contract W-7405-eng-26 with the Union Carbide Corp.", "abstract": "Unlike earlier studies of photoelectron spectroscopy which were carried out with traditional light sources, the availability of intense tunable radiation provided by synchrotron sources has made possible remarkable progress in the characterization of the important dynamical aspects of molecular photoionization. In this article we review both the current experimental thrust in molecular photoionization and the theoretical models which are being developed to adequately describe the important new features which emerge from these experiments. Progress in this area continues to reveal the rich dynamical content of molecular photoionization.", "date": "1984-07-01", "date_type": "published", "publication": "Journal of Physical Chemistry", "volume": "88", "number": "15", "publisher": "American Chemical Society", "pagerange": "3188-3196", "id_number": "CaltechAUTHORS:20151110-102838846", "issn": "0022-3654", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151110-102838846", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8218166" }, { "agency": "Department of Energy (DOE)", "grant_number": "W-7405-eng-26" } ] }, "other_numbering_system": { "items": [ { "id": "6974", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1021/j150659a011", "resource_type": "article", "pub_year": "1984", "author_list": "McKoy, V.; Carlson, T. A.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/4bykq-00124", "eprint_id": 32221, "eprint_status": "archive", "datestamp": "2023-08-19 16:58:40", "lastmod": "2023-10-17 23:03:15", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Dixit-S-N", "name": { "family": "Dixit", "given": "S. N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Comment on \"Three photon resonance ionization of H_2\"", "ispublished": "pub", "full_text_status": "public", "keywords": "HYDROGEN, PHOTOIONIZATION, MULTI\u2212PHOTON PROCESSES, ANGULAR DISTRIBUTION", "note": "\u00a9 1984 American Institute of Physics. Received 1 November 1983; accepted 20 December 1983. This material is based upon work supported by the National Science Foundation under Grant No. CHE-8218166.\n\nPublished - DIXjcp84.pdf
", "abstract": "Ritchie et al's Paper on three photon resonance ionization of hydrogen is commented upon. Their three\u2010photon angular distribution relation based on the extended two\u2212level rate theory of Eberly and O'Neil, is found to be incorrect. (AIP)", "date": "1984-06-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "80", "number": "11", "publisher": "American Institute of Physics", "pagerange": "5867-5869", "id_number": "CaltechAUTHORS:20120702-071803399", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120702-071803399", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8218166" } ] }, "other_numbering_system": { "items": [ { "id": "6945", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.446618", "primary_object": { "basename": "DIXjcp84.pdf", "url": "https://authors.library.caltech.edu/records/4bykq-00124/files/DIXjcp84.pdf" }, "resource_type": "article", "pub_year": "1984", "author_list": "Dixit, S. N. and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/bsb67-tsk92", "eprint_id": 11682, "eprint_status": "archive", "datestamp": "2023-08-22 03:51:05", "lastmod": "2023-10-17 15:17:27", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Smith-M-E", "name": { "family": "Smith", "given": "Maile E." } }, { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "Robert R." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Schwinger variational principle applied to long-range potentials", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91984 The American Physical Society. \n\nReceived 2 September 1983. \n\nThis material is based upon work supported by the National Science Foundation under Grant No. CHE-81-28166. One of us (M.E.S.) acknowledges support of a National Science Foundation (NSF) fellowship. The research reported in this paper made use of the Dreyfus-NSF Theoretical Chemical Computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation (Grant No. CHE-78-20235), and the Sloan Fund of the California Institute of Technology.\n\nPublished - SMIpra84.pdf
", "abstract": "We discuss an adaptation of the Schwinger variational principle which is particularly suitable for dealing with long-range potentials. The method treats the direct interaction potential exactly by numerical integration and assumes a separable representation of the Schwinger type for the exchange potential. The method should be very effective for obtaining the electronic continuum solutions of strongly polar molecular ions. The related photoionization cross sections can be shown to be variationally stable.", "date": "1984-04", "date_type": "published", "publication": "Physical Review A", "volume": "29", "number": "4", "publisher": "American Physical Society", "pagerange": "1857-1864", "id_number": "CaltechAUTHORS:SMIpra84", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:SMIpra84", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "National Science Foundation", "grant_number": "CHE-81-28166" }, { "agency": "Camille and Henry Dreyfus Foundation" }, { "agency": "National Science Foundation", "grant_number": "CHE-78-20235" }, { "agency": "Sloan Fund, Caltech" } ] }, "doi": "10.1103/PhysRevA.29.1857", "primary_object": { "basename": "SMIpra84.pdf", "url": "https://authors.library.caltech.edu/records/bsb67-tsk92/files/SMIpra84.pdf" }, "resource_type": "article", "pub_year": "1984", "author_list": "Smith, Maile E.; Lucchese, Robert R.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/7kjyg-cv552", "eprint_id": 12043, "eprint_status": "archive", "datestamp": "2023-08-22 03:50:34", "lastmod": "2023-10-17 16:29:26", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lynch-D-L", "name": { "family": "Lynch", "given": "D." } }, { "id": "Lee-M-T", "name": { "family": "Lee", "given": "M.-T." } }, { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "R. R." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Studies of the photoionization cross sections of acetylene", "ispublished": "pub", "full_text_status": "public", "keywords": "acetylene, photoionization, cross sections, Hartree\u2212Fock method, photoelectron spectroscopy", "note": "Copyright \u00a9 1984 American Institute of Physics. \n\nReceived 5 July 1983; accepted 5 August 1983. \n\nOne of the authors (VMcK) thanks Wolfgang Domcke for several helpful discussions concerning these results. We also thank Jeffrey Nichols and Danny Yeager for providing us with the results of their calculations on the excitation spectrum of C2H2. This material is based upon work supported by the National Science Foundation under Grant No. CHE-8218166. The authors acknowledge computing support from the National Center for Atmospheric Research (NCAR) which is sponsored by the National Science Foundation. The research reported in this paper made use of the Dreyfus-NSF Theoretical Chemistry Computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation (Grant No. CHE 78-20235), and the Sloan Fund of the California Institute of Technology. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 6841.\n\nPublished - LYNjcp83.pdf
", "abstract": "We have studied the photoionization cross sections and photoelectron asymmetry parameters for all molecular orbitals of acetylene. These cross sections were obtained using accurate frozen-core Hartree\u2013Fock continuum orbitals in the final-state wave function. The Hartree\u2013Fock continuum equations were solved using the iterative Schwinger variational method. These fixed-nuclei cross sections are compared with available experimental data and with results obtained using the Stieltjes moment theory approach and the continuum multiple scattering method. The possible role of a shape resonance in the 1piu-->kpig channel and the resonant structure of the sigmau continuum are discussed in some detail.", "date": "1984-03-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "80", "number": "5", "publisher": "American Institute of Physics", "pagerange": "1907-1916", "id_number": "CaltechAUTHORS:LYNjcp83", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:LYNjcp83", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-8218166" }, { "agency": "National Center for Atmospheric Research (NCAR)" }, { "agency": "Camille and Henry Dreyfus Foundation" }, { "agency": "NSF", "grant_number": "CHE 78-20235" }, { "agency": "Alfred P. Sloan Foundation" } ] }, "other_numbering_system": { "items": [ { "id": "6841", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.446952", "primary_object": { "basename": "LYNjcp83.pdf", "url": "https://authors.library.caltech.edu/records/7kjyg-cv552/files/LYNjcp83.pdf" }, "resource_type": "article", "pub_year": "1984", "author_list": "Lynch, D.; Lee, M.-T.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/s2w16-3td21", "eprint_id": 62288, "eprint_status": "archive", "datestamp": "2023-08-19 16:32:32", "lastmod": "2024-01-13 16:28:24", "type": "book_section", "metadata_visibility": "show", "creators": { "items": [ { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Lee-Mu-Tao", "name": { "family": "Lee", "given": "Mu-Tao" } } ] }, "title": "Electronic Excitation of Molecules by Electron Impact", "ispublished": "unpub", "full_text_status": "restricted", "note": "\u00a9 1984 Springer. \n\nThis material is based upon work supported by the National Science Foundation under Grant No. PHY-8213992 and Grant No. INT-8219691 (Office of International Programs, U. S.-Brasil Program). The authors acknowledge computing support from the National Center for Atmospheric Research (NCAR) which is sponsored by the National Science Foundation.", "abstract": "In this talk I will review the recent progress that has been made in the theoretical determination of differential and integral cross sections for the electronic excitation of molecules by low-energy electrons. Whereas there has been considerable progress in the development and application of theoretical methods for treating inelastic electron-atom scattering [1], the situation is quite different for the related molecular problem. It is well-known that this difference is ultimately due to the difficulties associated with the nonspherical nature of the electron-molecule force field. In fact, it was not until the 1960's that a renewed interest in processes involving H2 and N2 resulted in the application of plane-wave theories to treat the excitation of electronic states in these molecules. In the last five years more advanced theories such as the distorted-wave method, the impact-parameter method, and the close-coupling method have been applied to the description of electron impact excitation of diatomic molecules. The results of these more recent applications, and their comparison with available experimental data, will be the focal point of my presentation. We will see that, although the results of some of these theoretical applications are encouraging, there are substantial disagreements between both the predictions of the different methods themselves, and with the experimental data. There clearly remains a serious need for further development of theoretical methods for the prediction of electron impact excitation cross sections of both linear and polyatomic molecules.", "date": "1984", "date_type": "published", "publisher": "Springer", "place_of_pub": "New York, NY", "pagerange": "196-205", "id_number": "CaltechAUTHORS:20151120-113206090", "isbn": "978-3-540-13347-6", "book_title": "Wavefunctions and Mechanisms from Electron Scattering Processes", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151120-113206090", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "PHY-8213992" }, { "agency": "NSF", "grant_number": "INT-8219691" } ] }, "contributors": { "items": [ { "id": "Gianturco-F-A", "name": { "family": "Gianturco", "given": "F. A." } }, { "id": "Stefani-G", "name": { "family": "Stefani", "given": "G." } } ] }, "doi": "10.1007/978-3-642-46502-4_32", "resource_type": "book_section", "pub_year": "1984", "author_list": "McKoy, Vincent and Lee, Mu-Tao" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/cwz37-frq25", "eprint_id": 6741, "eprint_status": "archive", "datestamp": "2023-08-22 03:36:19", "lastmod": "2023-10-16 20:30:38", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "Robert R." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Pad\u00e9-approximant corrections to general variational expressions of scattering theory: Application to 5\u03c3 photoionization of carbon monoxide", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91983 The American Physical Society \n\nReceived 15 December 1982 \n\nOne of us (R.R.L.) would like to thank Herschel Rabitz for stimulating discussions concerning general variational expressions and for hospitality extended to him during his stay at Princeton University. This material is based upon work supported by the National Science Foundation under Grant No. PDF-81-66025 and Grant No. CHE-80-40870, and by the U.S. Office of Naval Research.", "abstract": "We discuss a method for systematically correcting results obtained using variational expressions in scattering theory. The approach taken is to compute a sequence of Pad\u00e9 approximants of the form [N/N] for the error in an initial variational estimate obtained using a basis-set expansion. The relationship between the Pad\u00e9-approximant approach and the iterative Schwinger method for correcting variational estimates is also examined. We discuss a large class of general variational expressions to which the Pad\u00e9-approximant approach can be applied. The variational expressions considered include those for the wave function, for photoionization transition matrix elements, as well as for scattering matrix (K-matrix) elements. We have applied this approach to the 5\u03c3 photoionization of CO using the frozen-core Hartree-Fock and fixed-nuclei approximations. We find that the Pad\u00e9-approximant method converges rapidly and reliably. Both total photoionization cross sections and photoelectron angular distributions from threshold to 40 eV are presented and compared to previous experimental and theoretical results. We find major quantitative discrepancies between the present results for the total cross section and previous theoretical results.", "date": "1983-09-01", "date_type": "published", "publication": "Physical Review A", "volume": "28", "number": "3", "publisher": "Physical Review A", "pagerange": "1382-1394", "id_number": "CaltechAUTHORS:LUCpra83", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:LUCpra83", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.28.1382", "primary_object": { "basename": "LUCpra83.pdf", "url": "https://authors.library.caltech.edu/records/cwz37-frq25/files/LUCpra83.pdf" }, "resource_type": "article", "pub_year": "1983", "author_list": "Lucchese, Robert R. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/n0zxy-bzm70", "eprint_id": 3563, "eprint_status": "archive", "datestamp": "2023-08-22 03:34:05", "lastmod": "2023-10-16 16:00:21", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Mu-Tao-L", "name": { "family": "Mu-Tao", "given": "Lee" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Cross sections for electron-impact excitation of the electronic states of N2", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91983 The American Physical Society \n\nReceived 23 March 1982 \n\nWe thank Professor W. A. Goddard III for making some of his computer codes available to us. We also thank Dr. Robert R. Lucchese for many fruitful discussions. This research was based upon work supported by the National Science Foundation (Office of International Programs/ U.S.-Brasil) under Grant No. INT80-01473. One of us (L.M.T.) acknowledges the financial support of FAPESP (Foundation for the Support of Reseach, S\u00e3o Paulo, Brasil). The research reported in this paper made use of the CRAY-1 computer of the National Center for Atmospheric Research (NCAR), Boulder, Colorado, which is supported by the National Science Foundation. Part of the calculations were done on the Dreyfus-NSF Theoretical Chemistry Computer, which is funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Founadtion (Grant No. CHE-7820235), and the Sloan Fund of the California Institute of Technology.", "abstract": "Distorted-wave cross sections are presented for the excitations of the w1\u0394u, W3\u0394u, A3\u03a3u+, b\u20321\u03a3u+, and c\u20321\u03a3u+ states of N2 by low-energy electron impact. The distorted waves are obtained in the static-exchange field of the ground electronic state. Differential and integral cross sections are presented from near threshold up to 60-eV impact. Comparison is made with available experimental data and with other calculations.", "date": "1983-08-01", "date_type": "published", "publication": "Physical Review A", "volume": "28", "number": "2", "publisher": "Physical Review A", "pagerange": "697-705", "id_number": "CaltechAUTHORS:MUTpra83", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:MUTpra83", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.28.697", "primary_object": { "basename": "MUTpra83.pdf", "url": "https://authors.library.caltech.edu/records/n0zxy-bzm70/files/MUTpra83.pdf" }, "resource_type": "article", "pub_year": "1983", "author_list": "Mu-Tao, Lee and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/prts3-y8545", "eprint_id": 11685, "eprint_status": "archive", "datestamp": "2023-08-22 03:34:55", "lastmod": "2023-10-17 15:24:26", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Smith-M-E", "name": { "family": "Smith", "given": "Maile E." } }, { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "R. R." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Studies of the photoionization cross section of the 2pi level of nitric oxide", "ispublished": "pub", "full_text_status": "public", "keywords": "photoionization, cross sections, nitric oxide, electronic structure, synchrotron radiation", "note": "Copyright \u00a9 1983 American Institute of Physics. \n\nReceived 20 October 1982; accepted 30 November 1982. \n\nThis material is based upon work supported by the National Science Foundation under Grant No. CHE80-40870. One of us (M.E.S.) acknowledges support of a National Science Foundation Predoctoral Fellowship. The research reported in this paper made use of the Dreyfus-NSF Theoretical Chemistry Computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation (Grant No. CHE78-20235), and the Sloan Fund of the California Institute of Technology .\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 6746.\n\nPublished - SMIjcp83.pdf
", "abstract": "We present photoionization cross sections and asymmetry parameters for the 2pi level of nitric oxide which are obtained from the direct solution of the e+NO+ collisional equations at the static-exchange level. These cross sections differ significantly from those obtained previously using a moment theory approach [J. J. Delaney, I. H. Hillier, and V. R. Saunders, J. Phys. B 15, 1477 (1982)]. The calculated cross sections show a broad nonresonant feature at a photon energy of 29 eV which is not as pronounced as observed experimentally. The sigma shape resonance in our cross section occurs at 14 eV which is about 5 eV below the feature in the measured cross sections attributed to this shape resonance. The probable role of autoionization and vibrational averaging on these cross sections is also discussed.", "date": "1983-08-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "79", "number": "3", "publisher": "American Institute of Physics", "pagerange": "1360-1363", "id_number": "CaltechAUTHORS:SMIjcp83", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:SMIjcp83", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "National Science Foundation", "grant_number": "CHE80-40870" }, { "agency": "Camille and Henry Dreyfus Foundation" }, { "agency": "National Science Foundation", "grant_number": "CHE-78-20235" }, { "agency": "Sloan Fund, Caltech" } ] }, "other_numbering_system": { "items": [ { "id": "6746", "name": "Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.445891", "primary_object": { "basename": "SMIjcp83.pdf", "url": "https://authors.library.caltech.edu/records/prts3-y8545/files/SMIjcp83.pdf" }, "resource_type": "article", "pub_year": "1983", "author_list": "Smith, Maile E.; Lucchese, R. R.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/j8dtn-2tg07", "eprint_id": 62217, "eprint_status": "archive", "datestamp": "2023-08-19 15:50:33", "lastmod": "2023-10-25 16:58:39", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Lynch-D-L", "name": { "family": "Lynch", "given": "Diane" } }, { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "Robert R." } } ] }, "title": "Dynamics of Molecular Photoionization Processes", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1983 John Wiley & Sons, Inc. \n\nReceived April 5, 1983. \n\nThis material is based upon work supported by the National Science Foundation under Grant No. CHE80-40870. The research reported in this article made use of the Dreyfus-NSF Theoretical Chemistry Computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation (Grant No. CHE78-20235), and the Sloan Fund of the California Institute of Technology.", "abstract": "Recent theoretical and experimental advances have shown that shape and autoionizing resonances play an important role in the dynamics of molecular photoionization. With the increasing availability of synchrotron radiation and improvements in electron spectrometers, continued progress can be expected in the studies of resonance features in the photoionization of molecules. Progress on the theoretical side of this problem will be discussed and the effects of shape resonances in molecular photoionization illustrated with results recently obtained for several molecules.", "date": "1983-03", "date_type": "published", "publication": "International Journal of Quantum Chemistry", "volume": "24", "number": "S17", "publisher": "Wiley", "pagerange": "89-100", "id_number": "CaltechAUTHORS:20151119-073759231", "issn": "0020-7608", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151119-073759231", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE80-40870" }, { "agency": "Camille and Henry Dreyfus Foundation" }, { "agency": "NSF", "grant_number": "CHE78-20235" }, { "agency": "Alfred P. Sloan Foundation" } ] }, "other_numbering_system": { "items": [ { "id": "6808", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1002/qua.560240810", "resource_type": "article", "pub_year": "1983", "author_list": "McKoy, Vincent; Lynch, Diane; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/axyzm-w2515", "eprint_id": 1734, "eprint_status": "archive", "datestamp": "2023-08-22 03:24:58", "lastmod": "2023-10-13 22:58:25", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Mu-Tao-L", "name": { "family": "Mu-Tao", "given": "Lee" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Cross sections for electron impact excitation of the low-lying electron states of CO2", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 Institute of Physics 1983. \n\nReceived 19 May 1982, in final form 14 October 1982. Print publication: Issue 4 (28 February 1983) \n\nWe thank Professor W A Goddard III for making some of his computer codes available to us. This research is based upon work supported by the National Science Foundation (Office of International Programs/US-Brasil) under Grant No INT80-01474. One of us (LMT) acknowledges the financial support of the CNPq (Brad). The research reported in this paper made use of the CRAY-1 Computer of the National Center of Atmospheric Research (NCAR), Boulder, Colorado, which is supported by the National Science Foundation. Part of the calculations were done on the Dreyfus-NSF Theoretical Chemistry computer which is funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation (Grant No CHE-7820233), and the Sloan Fund of the California Institute of Technology.", "abstract": "Distorted-wave cross sections for the excitation of eight low-lying excited states (1,3 Sigma u+, 1,3 Pi g, 1,3 Pi u and 1,3 Delta u) of CO2 by electrons in the 25 to 60 eV energy range are presented. The authors report both differential and integral cross sections.", "date": "1983-02-28", "date_type": "published", "publication": "Journal of Physics B: Atomic and Molecular Physics", "volume": "16", "number": "4", "publisher": "IOP", "pagerange": "657-669", "id_number": "CaltechAUTHORS:MUTjpb83", "issn": "0022-3700", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:MUTjpb83", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1088/0022-3700/16/4/018", "primary_object": { "basename": "MUTjpb83.pdf", "url": "https://authors.library.caltech.edu/records/axyzm-w2515/files/MUTjpb83.pdf" }, "resource_type": "article", "pub_year": "1983", "author_list": "Mu-Tao, Lee and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/eqzmk-9js45", "eprint_id": 62319, "eprint_status": "archive", "datestamp": "2023-08-19 15:38:34", "lastmod": "2023-10-25 17:03:18", "type": "book_section", "metadata_visibility": "show", "creators": { "items": [ { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "Robert" } } ] }, "title": "Studies of Molecular Photoionization", "ispublished": "unpub", "full_text_status": "restricted", "note": "\u00a9 1983 Verlag Chemie. \n\nThis material is based upon work supported by the National Science Foundation under Grant No. CHE 80-40870. The research reported in this paper made use of the Dreyfus NSF Theoretical Chemistry Computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation (Grant No. CHE 78-20235), and the Sloan Fund of the California Institute of Technology.", "abstract": "It is becoming increasingly clear that, due to the\navailability of high-resolution electron spectrometers\nutilizing synchrotron light sources, increasing amounts of\ndata containing detailed dynamical information on molecular\nphotoionization are being produced. Such data have already\nshown that shape and autoionizing resonances play a very\nimportant role in molecular photoionization processes. For\nexample, these resonant processes can induce significant\ndeviations of the vibrational branching ratios from those\nbased on Franck-Condon factors and also lead to photoelectron asymmetry parameters which depend strongly on the final vibrational state of the ion. The availability of such data is stimulating the development and application of theoretical methods for studying molecular photoionization processes at the appropriate quantitative level.", "date": "1983", "date_type": "published", "publisher": "Verlag Chemie International", "place_of_pub": "Deerfield Beach, Fla.", "pagerange": "13-20", "id_number": "CaltechAUTHORS:20151123-092124616", "isbn": "0-89573-134-7", "book_title": "Electron-Molecule Collisions and Photoionization Processes", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151123-092124616", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE 80-40870" }, { "agency": "Camille and Henry Dreyfus Foundation" }, { "agency": "NSF", "grant_number": "CHE 78-20235" }, { "agency": "Caltech Sloan Fund" } ] }, "contributors": { "items": [ { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Suzuki-Hirosi", "name": { "family": "Suzuki", "given": "Hirosi" } }, { "id": "Takayanagi-Kazuo", "name": { "family": "Takayanagi", "given": "Kazuo" } }, { "id": "Trajmar-S", "name": { "family": "Trajmar", "given": "Sandor" } } ] }, "resource_type": "book_section", "pub_year": "1983", "author_list": "McKoy, Vincent and Lucchese, Robert" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/3qpcn-fhj92", "eprint_id": 62216, "eprint_status": "archive", "datestamp": "2023-08-19 15:38:28", "lastmod": "2024-01-13 16:28:15", "type": "book_section", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "R. R." } }, { "id": "Takatsuka-Kazuo", "name": { "family": "Takatsuka", "given": "K." } }, { "id": "Watson-D-K", "name": { "family": "Watson", "given": "D. K." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "The Schwinger Variational Principle: An Approach to Electron-Molecule Collisions", "ispublished": "unpub", "full_text_status": "restricted", "note": "\u00a9 1983 Springer. \n\nThis work was supported by grant No. CHE79-15807 from the National Science Foundation and by an Institutional grant from the United States Department of Energy No. EY-76-G-03- 1305. The research reported in this paper made use of the Dreyfus-NSF Theoretical Chemistry Computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation (Grant No. CHE78-20235), and the Sloan Fund of the California Institute of Technology.", "abstract": "In this contribution we want to discuss several features and\napplications of the Schwinger variational principle to the study of collisions of low energy electrons with molecules and molecular ions . The Schwinger variational principle has long been known to be a potentially useful formulation of the collision problem but until recently there have been very few applications of this variational principle to electron collision problems, The main drawback to the application of the Schwinger variational principle to more realistic systems has generally been regarded as the occurence of the term < \u03c8^(-)_k \u2502V G_0 V\u2502 \u03c8^(+)_k > in the variational functional. Historically this drawback seems to have outweighed the possible distinct advantages which the Schwinger variational principle is known to have over other standard variational methods such as the Kohn principle. One of these advantages results from the feature that the trial scattering wave function need not satisfy any specific\nasymptotic boundary conditions. This feature implies both\nthat the trial wave function could be expanded exclusively in terms of discrete basis functions, if such expansions were advantageous in the particular problem, and that irregular functions, which must be regularized near the origin, are not required in the trial function. Moreover, the Schwinger method is not troubled by the spurious\nsingularities that can arise in the Kohn variational method.\nAlthough various ways for avoiding the effects of these singularities in such methods have been developed it is a desirable feature of a method to be free of such singularities.", "date": "1983", "date_type": "published", "publisher": "Springer", "pagerange": "29-49", "id_number": "CaltechAUTHORS:20151119-071534218", "isbn": "978-1-4899-2150-5", "book_title": "Electron-Atom and Electron-Molecule Collisions", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151119-071534218", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE79-15807" }, { "agency": "Department of Energy (DOE)", "grant_number": "EY-76-G-03- 1305" }, { "agency": "Camille and Henry Dreyfus Foundation" }, { "agency": "NSF", "grant_number": "CHE78-20235" }, { "agency": "Alfred P. Sloan Foundation" } ] }, "contributors": { "items": [ { "id": "Hinze-J", "name": { "family": "Hinze", "given": "Juergen" } } ] }, "doi": "10.1007/978-1-4899-2148-2_3", "resource_type": "book_section", "pub_year": "1983", "author_list": "Lucchese, R. R.; Takatsuka, K.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/b8qjd-che59", "eprint_id": 9132, "eprint_status": "archive", "datestamp": "2023-08-22 03:17:22", "lastmod": "2023-10-16 21:55:50", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Mu-Tao-L", "name": { "family": "Mu-Tao", "given": "Lee" } }, { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "R. R." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Electron-impact excitation and dissociation processes in H2", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91982 The American Physical Society. \n\nReceived 18 January 1982. \n\nWe thank Professor W. A. Goddard III for making some of his computer codes available to us. This research was based upon work supported by the National Science Foundation Office of International Programs (U.S.-Brasil) under Grant No. INTSO-01473. One of us (L.M.T.) acknowledges the financial support of FAPESP (S\u00e3o Paulo, Brasil), and R.R.L. acknowledges support from an Exxon Educational Foundation Fellowship. The research reported in this paper made use of the CRAY-1 computer of the National Center of Atmospheric Research (NCAR, Boulder, Colorado) which was supported by the National Science Foundation. Part of the calculations were done on the Dreyfus-NSF Theoretical Chemistry Computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation (Grant No. CHE-7820235), and the Sloan Fund of the California Institute of Technology.", "abstract": "The electron-impact excitation and dissociation cross sections for the C 1\u03a0u, c 3\u03a0u, B\u2032 1\u03a3u+, and E(F) 1\u03a3g+ states of H2 have been calculated within the distorted-wave approximation. The distorted waves are obtained as solutions of the static-exchange potential field of the ground electronic state. Both differential and integral inelastic cross sections are reported and compared with other calculated results and available experimental data.", "date": "1982-12-01", "date_type": "published", "publication": "Physical Review A", "volume": "26", "number": "6", "publisher": "Physical Review A", "pagerange": "3240-3248", "id_number": "CaltechAUTHORS:MUTpra82", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:MUTpra82", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.26.3240", "primary_object": { "basename": "MUTpra82.pdf", "url": "https://authors.library.caltech.edu/records/b8qjd-che59/files/MUTpra82.pdf" }, "resource_type": "article", "pub_year": "1982", "author_list": "Mu-Tao, Lee; Lucchese, R. R.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/hz216-0td29", "eprint_id": 1733, "eprint_status": "archive", "datestamp": "2023-08-22 03:15:11", "lastmod": "2023-10-13 22:58:23", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Mu-Tao-L", "name": { "family": "Mu-Tao", "given": "Lee" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Electron impact excitation cross sections for carbon monoxide", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 Institute of Physics 1982. \n\nReceived 19 April 1982. Print publication: Issue 21 (14 November 1982) \n\nWe thank Professor W A Goddard III for making some of his computer codes available to us. These results are based upon work supported by the National Science Foundation (Office of International Programs (US-Brasil)) under grant No INT 80-01473. One of us (LMT) acknowledges the financial support of FAPESP (Sad Paulo, Brasil). The authors also thank Dr R R Lucchese for many fruitful discussions and Dr S Trajmar for providing experimental data prior to publication. \n\nThe research reported in this paper made use of the CRAY-1 computer of the National Center of Atmospheric Research (NCAR, Boulder, Colorado) which is supported by the National Science Foundation. Part of the calculations were done on the Dreyfus-NSF Theoretical Chemistry computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation (grant No CHE-7820235) and the Sloan Fund of the California Institute of Technology.", "abstract": "The authors present distorted-wave cross sections for excitation of the A 1 Pi , a 3 Pi , a' 3 Sigma +, D 1 Delta and d 3 Delta states of CO by electrons in the 20 to 50 eV energy range. In these studies both the initial and final distorted waves are obtained in the static-exchange field of the ground electronic state. Differential and integral cross sections are presented and compared with available experimental data and with other calculations. The calculated differential cross sections for the A 1 Pi and a 3 Pi states agree poorly in magnitude, but better in shape, with available experimental data. In general the distorted-wave cross sections differ substantially from those of plane-wave-type theories such as the Born-Ochkur-Rudge approximation.", "date": "1982-11-14", "date_type": "published", "publication": "Journal of Physics B: Atomic and Molecular Physics", "volume": "15", "number": "21", "publisher": "IOP", "pagerange": "3971-3983", "id_number": "CaltechAUTHORS:MUTjpb82", "issn": "0022-3700", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:MUTjpb82", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1088/0022-3700/15/21/017", "primary_object": { "basename": "MUTjpb82.pdf", "url": "https://authors.library.caltech.edu/records/hz216-0td29/files/MUTjpb82.pdf" }, "resource_type": "article", "pub_year": "1982", "author_list": "Mu-Tao, Lee and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/68qa6-epm02", "eprint_id": 6740, "eprint_status": "archive", "datestamp": "2023-08-22 03:13:22", "lastmod": "2023-10-16 20:30:35", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "Robert R." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Vibrational effects in the photoionization shape resonance leading to the C 2\u03a3g+ state of CO2+", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91982 The American Physical Society \n\nReceived 5 October 1981 \n\nThis material is based upon work supported by the National Science Foundation under Grant No. CHE80-40870. One of us (R.R.L.) acknowledges support from an Exxon Foundation Graduate Educational Fellowship. The research reported in this paper made use of the Dreyfus-NSF Theoretical Chemistry Computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation (Grant No. CHE78-20235), and the Sloan Fund of the California Institute of Technology.", "abstract": "The effect of vibrational averaging on the photoionization cross section and photoelectron asymmetry parameter for photoionization of CO2 leading to the C 2\u03a3g+ state of CO2+ has been studied. We have computed the photoionization continuum wave function in the frozen-core Hartree-Fock approximation using the iterative Schwinger variational method. Averaging over the symmetric stretching mode of CO2 reduced the peak resonant cross section by about 15%. This is in contrast to the earlier published results using the continuum multiple-scattering method where a much larger reduction in the peak cross section was obtained. A similar difference between these two theoretical methods was seen in their predicted asymmetry parameters. The present results have also been compared to available experimental data.", "date": "1982-10-01", "date_type": "published", "publication": "Physical Review A", "volume": "26", "number": "4", "publisher": "Physical Review A", "pagerange": "1992-1996", "id_number": "CaltechAUTHORS:LUCpra82d", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:LUCpra82d", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.26.1992", "primary_object": { "basename": "LUCpra82d.pdf", "url": "https://authors.library.caltech.edu/records/68qa6-epm02/files/LUCpra82d.pdf" }, "resource_type": "article", "pub_year": "1982", "author_list": "Lucchese, Robert R. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/p7jdn-qpd15", "eprint_id": 6733, "eprint_status": "archive", "datestamp": "2023-08-22 03:11:12", "lastmod": "2023-10-16 20:30:19", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "Robert R." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Studies of differential and total photoionization cross sections of carbon dioxide", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91982 The American Physical Society \n\nReceived 9 October 1981 \n\nWe want to thank T.A. Carlson for making available to us experimental asymmetry parameters prior to publication. One of us (R.R.L.) acknowledges support from an Exxon Foundation Graduate Educational Fellowship. This material is based upon work supported by the National Science Foundation under Grant No. CHE80-40870. The research reported in this paper made use of the Dreyfus-NSF Theoretical Chemistry Computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation (Grant No. CHE78-20235), and the Sloan Fund of the California Institute of Technology. We also thank Dr. W. Domcke for helpful discussions concerning our results.", "abstract": "The photoionization of CO2 has been studied using accurate frozen-core Hartree-Fock final-state wave functions. The Hartree-Fock continuum equations were solved using the iterative Schwinger variational method. We present differential and total cross sections for photoionization leading to the X 2\u03a0g, A 2\u03a0u, B 2\u03a3u+, and C 2\u03a3g+, states of CO2+ as well as for oxygen and carbon K-shell photoionization. The present cross sections are compared to experimental data and are found to be in generally good agreement. The theoretical cross sections exhibit features due to a narrow shape resonance in those channels where the continuum wave functions have \u03c3u symmetry. The relation between these results and experimental cross sections is discussed. The present fixed-nuclei results have also been compared to published theoretical results obtained using the Stieltjes-Tchebycheff moment theory approach and the continuum multiple-scattering method.", "date": "1982-09-01", "date_type": "published", "publication": "Physical Review A", "volume": "26", "number": "3", "publisher": "Physical Review A", "pagerange": "1406-1418", "id_number": "CaltechAUTHORS:LUCpra82c", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:LUCpra82c", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.26.1406", "primary_object": { "basename": "LUCpra82c.pdf", "url": "https://authors.library.caltech.edu/records/p7jdn-qpd15/files/LUCpra82c.pdf" }, "resource_type": "article", "pub_year": "1982", "author_list": "Lucchese, Robert R. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/xvbzn-ct113", "eprint_id": 10643, "eprint_status": "archive", "datestamp": "2023-08-22 03:07:36", "lastmod": "2023-10-16 22:59:18", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "T. N." } }, { "id": "Orel-A-E", "name": { "family": "Orel", "given": "A. E." } }, { "id": "Hazi-A-U", "name": { "family": "Hazi", "given": "A. U." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "B. V." } } ] }, "title": "Ab initio study of vibrational excitation of HF by low-energy electrons", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1982 by The American Physical Society. \n\nReceived 25 January 1982. \n\nThis work was performed under the auspices of the U.S. Department of Energy by the Lawrence Livermore National Laboratory under Contract No. W-7405-ENG-48. B.V.M. acknowledges the support of the NSF under Grant No. CHE 80-40870.", "abstract": "Fixed-nuclei, static-exchange calculations have been performed to study the vibrational-rotational excitation of HF by electrons from threshold to 5 eV. Our calculated, R-dependent K-matrix elements in 2\u03a3+, 2\u03a0, and 2\u0394 symmetry are combined with exact point-dipole and laboratory-frame first-Born-approximation results for higher symmetries to obtain converged, integrated cross sections. The calculations show strong threshold peaks which are related to the dependence of the 2\u03a3+ K-matrix elements on internuclear distance at small scattering energies.", "date": "1982-07-01", "date_type": "published", "publication": "Physical Review A", "volume": "26", "number": "1", "publisher": "Physical Review A", "pagerange": "690-693", "id_number": "CaltechAUTHORS:RESpra82", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:RESpra82", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.26.690", "primary_object": { "basename": "RESpra82.pdf", "url": "https://authors.library.caltech.edu/records/xvbzn-ct113/files/RESpra82.pdf" }, "resource_type": "article", "pub_year": "1982", "author_list": "Rescigno, T. N.; Orel, A. E.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/x1htr-kf181", "eprint_id": 6739, "eprint_status": "archive", "datestamp": "2023-08-22 03:03:44", "lastmod": "2023-10-16 20:30:33", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "Robert R." } }, { "id": "Raseev-G", "name": { "family": "Raseev", "given": "Georges" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Studies of differential and total photoionization cross sections of molecular nitrogen", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91982 The American Physical Society \n\nReceived 9 July 1981 \n\nThis material is based upon work supported by the National Science Foundation under Grant No. CHE79-15807. This research was also supported in part by an Institutional Grant from the United States Department of Energy Grant No. EY-76-G-03-1305. The research reported in this paper made use of the Dreyfus-NSF Theoretical Chemistry Computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation (Grant No. CHE78-20235), and the Sloan Fund of the California Institute of Technology. We thank Professor W.A. Goddard III for making his molecular bound-state computer codes available and J. Low for help with these programs. One of us (R.R.L.) acknowledges support from a National Science Foundation Graduate Research Fellowship and from an Exxon Foundation Graduate Educational Fellowship. One of us (G.R.) acknowledges a fellowship from IBM (Belgium).", "abstract": "The photoionization of molecular nitrogen has been studied using a frozen-core Hartree-Fock final-state wave function with a correlated intitial-state wave function. The final-state wave function was obtained using the iterative Schwinger variational method. The effects of initial-state correlation were studied by comparing cross sections obtained using a configuration-interaction-type initial-state wave function with those obtained using a Hartree-Fock initial-state wave function. In this paper we compare our accurate single-center expansion results with other theoretical results. We find that earlier single-center cross sections were not well converged with respect to their expansion parameters. The results of the continuum multiple-scattering method and the Stieltjes-Tchebycheff moment-theory approach are found to be in qualitative but not quantitative agreement with the present results. We also compare our computed total cross sections as well as integrated target angular distributions with experimental results for photoionization leading to the X 2\u03a3g+, A 2\u03a0u, and B 2\u03a3u+ states of N2+. We find generally good agreement, which is improved by the inclusion of initial-state correlation effects, especially in the resonant photoionization channel leading to the X 2\u03a3g+ state of N2+. We also report integrated detector angular distributions for these three channels.", "date": "1982-05-01", "date_type": "published", "publication": "Physical Review A", "volume": "25", "number": "5", "publisher": "Physical Review A", "pagerange": "2572-2587", "id_number": "CaltechAUTHORS:LUCpra82b", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:LUCpra82b", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.25.2572", "primary_object": { "basename": "LUCpra82b.pdf", "url": "https://authors.library.caltech.edu/records/x1htr-kf181/files/LUCpra82b.pdf" }, "resource_type": "article", "pub_year": "1982", "author_list": "Lucchese, Robert R.; Raseev, Georges; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/0dxvr-yqq30", "eprint_id": 6737, "eprint_status": "archive", "datestamp": "2023-08-22 03:01:49", "lastmod": "2023-10-16 20:30:29", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "Robert R." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Study of electron scattering by CO2 at the static-exchange level", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91982 The American Physical Society \n\nReceived 26 May 1981 \n\nThis research is based upon work supported by the National Science Foundation under Grant No. CHE79-15807. One of us (R.R.L.) acknowledges support from Exxon Educational Foundation Fellowship. The research reported in this paper made use of the Dreyfus-NSF Theoretical Chemistry Computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation (Grant No. CHE78-20235), and the Sloan Fund of the California Institute of Technology. This research was also supported in part by an Institutional Grant from the United States Department of Energy, No. EY-76-G-03-1305.", "abstract": "We present results for the scattering of low-energy electrons by CO2 at the static-exchange level. The collision equations were solved by the iterative Schwinger method. All necessary partial-wave expansions have been carried out to high order so as to assure convergence of the scattering solutions. Of special interest are our calculated position and width for the 2\u03a0u resonance of 5.39 and 0.64 eV, respectively, which differ significantly from previously published results.", "date": "1982-04-01", "date_type": "published", "publication": "Physical Review A", "volume": "25", "number": "4", "publisher": "Physical Review A", "pagerange": "1963-1968", "id_number": "CaltechAUTHORS:LUCpra82a", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:LUCpra82a", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.25.1963", "primary_object": { "basename": "LUCpra82a.pdf", "url": "https://authors.library.caltech.edu/records/0dxvr-yqq30/files/LUCpra82a.pdf" }, "resource_type": "article", "pub_year": "1982", "author_list": "Lucchese, Robert R. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/ctw1v-2j095", "eprint_id": 62218, "eprint_status": "archive", "datestamp": "2023-08-19 14:57:38", "lastmod": "2024-01-13 16:28:17", "type": "book_section", "metadata_visibility": "show", "creators": { "items": [ { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "Robert" } }, { "id": "Takatsuka-Kazuo", "name": { "family": "Takatsuka", "given": "Kazuo" } } ] }, "title": "The Schwinger and related variational principles in electron-molecule collision processes", "ispublished": "unpub", "full_text_status": "public", "keywords": "ATOMIC AND MOLECULAR PHYSICS (A1200)", "note": "Published - 405942.pdf
", "abstract": "An iterative approach to the solution of the Lippmann-Schwinger integral equation for electron-molecule scattering, based on the use of the Schwinger variational principle is outlined. Application of the theory to electron-molecule collisions at the static-exchange level and for use with optical potentials, and a new variational principle for the strong polar molecule case, are discussed. Results of some applications of these methods to a few systems are considered and some results of the use of the method for molecular photoionization are presented. Multichannel extensions of the Schwinger variational principle are discussed and some results as applied to a simple and exactly soluble two-channel model problem presented.", "date": "1982-03", "date_type": "published", "publisher": "Science and Engineering Research Council", "id_number": "CaltechAUTHORS:20151119-074827197", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151119-074827197", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "contributors": { "items": [ { "id": "Eissner-W", "name": { "family": "Eissner", "given": "W." } } ] }, "primary_object": { "basename": "405942.pdf", "url": "https://authors.library.caltech.edu/records/ctw1v-2j095/files/405942.pdf" }, "resource_type": "book_section", "pub_year": "1982", "author_list": "McKoy, V.; Lucchese, Robert; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/6ycds-wjf62", "eprint_id": 32485, "eprint_status": "archive", "datestamp": "2023-08-22 02:56:28", "lastmod": "2023-10-18 14:27:35", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Diercksen-G-H-F", "name": { "family": "Diercksen", "given": "G. H. F." } }, { "id": "Kramer-W-P", "name": { "family": "Kraemer", "given": "W. P." } }, { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "T. N." } }, { "id": "Bender-Charles-F", "name": { "family": "Bender", "given": "C. F." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "B. V." } }, { "id": "Langhoff-S-R", "name": { "family": "Langhoff", "given": "S. R." } }, { "id": "Langhoff-P-W", "name": { "family": "Langhoff", "given": "P. W." } } ] }, "title": "Theoretical studies of photoexcitation and ionization in H_2O", "ispublished": "pub", "full_text_status": "public", "keywords": "water; excitation; photoionization; ground states; eigenfunctions; equilibruim; geometry; oscillator strengths; energy\u2212level transitions; energy; brightness; correlations; experimental data; dipoles; cross sections; energy absorption", "note": "\u00a9 1982 American Institute of Physics.\nReceived 3 August 1981; accepted 28 August 1981.\nIt is a pleasure to acknowledge the support of the National Science Foundation, and of the Donors of the\nPetroleum Research Fund, administered by the American\nChemical Society. The kind hospitality provided to\nP. W. L. by Professor Noel Hush at the University of\nSydney is also gratefully acknowledged. We thank W.\nvon Niessen for providing calculated inner-valence-shell\nionization energies and spectroscopic factors in H20, and\nthe authors of Ref. 3 for making the results of their\nsynchrotron-radiation studies available prior to publication.\n\nPublished - DIEjcp82.pdf
", "abstract": "Theoretical studies are reported of the complete dipole excitation and ionization spectrum in H_2O employing Franck\u2013Condon and static\u2010exchange approximations. Large Cartesian Gaussian basis sets are used to represent the required discrete and continuum electronic eigenfunctions at the ground\u2010state equilibrium geometry, and previously devised moment\u2010theory techniques are employed in constructing the continuum oscillator\u2010strength densities from the calculated spectra. Detailed comparisons are made of the calculated excitation and ionization profiles with recent experimental photoabsorption studies and corresponding spectral assignments, electron impact\u2013excitation cross sections, and dipole (e,\u20092e)/(e,\u2009e+ion) and synchrotron\u2010radiation studies of partial\u2010channel photoionization cross sections. The various calculated excitation series in the outer\u2010valence (1b(^\u22121)_1, 3a(^\u22121)_1, 1b(^\u22121)_2) region are found to include contributions from valence\u2010like 2b_2\u2009(\u03c3*) and 4a_1(\u03b3*) virtual orbitals, as well as appropriate nsa_1, npa_1, nda_1, npb_1, npb_2, ndb_1, ndb_2, and nda_2 Rydberg states. Transition energies and intensities in the \u223c7 to 19 eV interval obtained from the present studies are seen to be in excellent agreement with the measured photoabsorption cross section, and to provide a basis for detailed spectral assignments. The calculated (1b(^\u22121)_1)X(^\u20092)B_1, (3a_1(^\u22121))^2A_1, and (1b_2(^\u22121))(^2)B_2 partial\u2010channel cross sections are found to be largely atomic\u2010like and dominated by 2p\u2192kd components, although the 2b_2(\u03c3*) orbital gives rise to resonance\u2010like contributions just above threshold in the 3a_1\u2192kb_2 and 1b_2\u2192kb_2 channels. It is suggested that the latter transition couples with the underlying 1b_1\u2192kb_1 channel, accounting for a prominent feature in the recent high\u2010resolution synchrotron\u2010radiation measurements. When this feature is taken into account, the calculations of the three outer\u2010valence channels are in excellent accord with recent synchrotron\u2010radiation and dipole (e,\u20092e) photoionization cross\u2010sectional measurements. The calculated inner\u2010valence (2a_1(^\u22121)) cross section is also in excellent agreement with corresponding measured values, although proper account must be taken of the appropriate final\u2010state configuration\u2010mixing effects that give rise to a modest failure of the Koopmans approximation, and to the observed broad PES band, in this case. Finally, the origins of the various spectral features present in the measured 1a_1 oxygen K\u2010edge electron energy\u2010loss profile in H_2O are seen to be clarified fully by the present calculations.", "date": "1982-01-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "76", "number": "2", "publisher": "American Institute of Physics", "pagerange": "1043-1057", "id_number": "CaltechAUTHORS:20120716-144432495", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120716-144432495", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "American Chemical Society Petroleum Research Fund" } ] }, "doi": "10.1063/1.443072", "primary_object": { "basename": "DIEjcp82.pdf", "url": "https://authors.library.caltech.edu/records/6ycds-wjf62/files/DIEjcp82.pdf" }, "resource_type": "article", "pub_year": "1982", "author_list": "Diercksen, G. H. F.; Kraemer, W. P.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/fmqny-nr689", "eprint_id": 62182, "eprint_status": "archive", "datestamp": "2023-08-19 14:48:41", "lastmod": "2023-10-25 16:56:22", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Machado-L-E", "name": { "family": "Machado", "given": "L. E." } }, { "id": "Leal-E-P", "name": { "family": "Leal", "given": "E. P." } }, { "id": "Csanak-G", "name": { "family": "Csanak", "given": "G." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "B. V." } }, { "id": "Langhoff-P-W", "name": { "family": "Langhoff", "given": "P. W." } } ] }, "title": "Photoexcitation and ionization in acetylene", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1982 Published by Elsevier B.V. \n\nReceived 10 July 1981. \n\nIt is a pleasure to acknowledge the support of the U S-Latin American Science Program, NSF(OIP)-CNPq (Brazil), of the Foundation for the Advancement of Science of the state of Sao Paulo (FAPESP), of the National Science Foundation, and the Donors of the Petroleum Research Fund, administered by the American Chemical Society. The kind hospitality of G H F Diercksen at the Max Planck Institut fur Astrophysik, Garching, to P W L is also gratefully acknowledged.", "abstract": "Theoretical studies are reported of photoexcitation and ionization processes in the acetylene molecule. The calculations performed employ Franck\u2014Condon and static-exchange approximations, and implicitly invoke vibrational and rotational closure. Detailed comparisons with recent spectral assignments, electron-impact excitation studies, and total and partial-channel cross-sectional measurements indicate that the theoretical results provide a useful first approximation to the complete dipole excitation/ionization spectrum of C_2H_2. The calculated discrete spectra are seen to include contributions from virtual 4\u03c3_g(n/\u03c3^*) and 1\u03c0_g(\u03c0^*) orbitals, which appear an valence interlopers in the 1\u03c0_u\u2192 ns\u03c3_g, 2\u03c3_u \u2192 ns\u03c3_g, 1\u03c3_u \u2192 ns\u03c3_g and 2\u03c3_u \u2192 nd\u03c0_g, 1\u03c3_u \u2192 nd\u03c0_g Rydberg series, respectively, in good accordance with spectral measurements. By contrast, the 3\u03c3_u(\u03c3^*) virtual valence orbital gives rise to prominent diabatic resonance features above threshold in the 3\u03c3_g \u2192 k\u03c3_u, 2\u03c3_g \u2192 k\u03c3_u, and 1\u03c3_g \u2192 k\u03c3u cross-sections, results that are in good quantitative accordance with corresponding experimental studies. Prominent features in the measured (1\u03c0_u^(\u22121))X^2\u03a0_u partial cross-section, which is in good accordance with the present values, are attributed to autoionization 2\u03c3_u \u2192 1\u03c0_g(\u03c0^*) and 4\u03c3_g(n/\u03c3^*) intravalence transitions.", "date": "1982-01", "date_type": "published", "publication": "Journal of Electron Spectroscopy and Related Phenomena", "volume": "25", "number": "1", "publisher": "Elsevier", "pagerange": "1-27", "id_number": "CaltechAUTHORS:20151118-073558419", "issn": "0368-2048", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151118-073558419", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "U S-Latin American Science Program" }, { "agency": "Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq)" }, { "agency": "Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo (FAPESP)" }, { "agency": "NSF" }, { "agency": "American Chemical Society Petroleum Research Fund" }, { "agency": "Max Planck Institut fur Astrophysik" } ] }, "doi": "10.1016/0368-2048(82)85001-9", "resource_type": "article", "pub_year": "1982", "author_list": "Machado, L. E.; Leal, E. P.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/bbfcq-7b917", "eprint_id": 1732, "eprint_status": "archive", "datestamp": "2023-08-22 02:50:44", "lastmod": "2023-10-13 22:58:21", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Mu-Tao-Lee", "name": { "family": "Mu-Tao", "given": "Lee" } }, { "id": "Takatsuka-Kazuo", "name": { "family": "Takatsuka", "given": "Kazuo" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Application of a new variational functional for electron-molecule collisions: an extension of the Schwinger variational principle", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1981 The Institute of Physics. \n\nReceived 18 June 1981. \n\nWe would like to thank Robert Lucchese for many useful discussions and assistance during the computational course of this work. One of us (LMT) acknowledges the financial support of FAPESP (Sdo Paulo, Brasil). This research is based upon work supported by the National Science Foundation under grant No CHE79-15807. The research reported in this paper made use of the Dreyfus-NSF Theoretical Chemistry Computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation (grant No CHE78-20235) and the Sloan Fund of the California Institute of Technology. This research was also supported in part by an Institutional Grant from the United States Department of Energy, No EY-76-G-03-1305. \n\nNoyes Laboratory of Chemical Physics, Contribution no 6457.\n\nPublished - MUTjpb81.pdf
", "abstract": "Discusses a variational functional for scattering theory which has been recently proposed by Takatsuka and McKoy (1980). It is shown that this functional can provide results with a purely discrete set of functions which are approximately equivalent to those obtained by Lucchese et al. (1980) from the first iteration of the iterative Schwinger method. Applications to the scattering of electrons by systems including CO+ and LiH illustrate this relationship and other features of the method.", "date": "1981-11-14", "date_type": "published", "publication": "Journal of Physics B: Atomic and Molecular Physics", "volume": "14", "number": "21", "publisher": "IOP", "pagerange": "4115-4123", "id_number": "CaltechAUTHORS:MUTjpb81", "issn": "0022-3700", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:MUTjpb81", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "other_numbering_system": { "items": [ { "id": "6457", "name": "Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1088/0022-3700/14/21/023", "primary_object": { "basename": "MUTjpb81.pdf", "url": "https://authors.library.caltech.edu/records/bbfcq-7b917/files/MUTjpb81.pdf" }, "resource_type": "article", "pub_year": "1981", "author_list": "Mu-Tao, Lee; Takatsuka, Kazuo; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/x81gq-c4447", "eprint_id": 7209, "eprint_status": "archive", "datestamp": "2023-08-22 02:49:15", "lastmod": "2023-10-16 20:46:35", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Takatsuka-Kazuo", "name": { "family": "Takatsuka", "given": "Kazuo" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Extension of the Schwinger variational principle beyond the static-exchange approximation", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1981 The American Physical Society. \n\nReceived 1 December 1980. \n\nThis work was supported by a grant from the National Science Foundation CHE 79-15807 and by an Institutional grant from the United States Department of Energy No. EY-76-G-03-1305. The research reported in this paper made use of the Dreyfus-NSF Theoretical Chemistry Computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation (Grant No. CHE78-20235), and the Sloan Fund of the California Institute of Technology.\n\nPublished - TAKpra81d.pdf
", "abstract": "We propose a new vairational principle for scattering theory which extends the Schwinger variational principle beyond the static-exchange approximation and to inelastic scattering. Application of this formulation to the scattering of electrons by hydrogen atoms at energies below k^2=0.64 demonstrates the rapid convergence of the phase shift with respect to the number of basis functions for both the open- and closed-channel orbitals. Furthermore, we show that the convergence of the phase shift with respect to the number of expansion functions (exact states or pseudostates) is also fast. In our theory, the resulting phase shifts can be more accurate than those of the close-coupling method even if the same expansion basis is used. The phase shifts in our 1s-2s\u2015-2p\u2015 calculation are comparable to those of 1s-2s-2p-3p\u2015-3d\u2015 calculation of Matese and Oberoi [Phys. Rev. A 4, 569 (1971)], which are very close to the exact values. Several aspects of the convergence characteristics are also discussed.", "date": "1981-11", "date_type": "published", "publication": "Physical Review A", "volume": "24", "number": "5", "publisher": "American Physical Society", "pagerange": "2473-2480", "id_number": "CaltechAUTHORS:TAKpra81d", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:TAKpra81d", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE 79-15807" }, { "agency": "Department of Energy (DOE)", "grant_number": "EY-76-G-03-1305" }, { "agency": "Camille and Henry Dreyfus Foundation" }, { "agency": "NSF", "grant_number": "CHE78-20235" }, { "agency": "Alfred P. Sloan Foundation" } ] }, "doi": "10.1103/PhysRevA.24.2473", "primary_object": { "basename": "TAKpra81d.pdf", "url": "https://authors.library.caltech.edu/records/x81gq-c4447/files/TAKpra81d.pdf" }, "resource_type": "article", "pub_year": "1981", "author_list": "Takatsuka, Kazuo and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/e8q4g-f1d73", "eprint_id": 6744, "eprint_status": "archive", "datestamp": "2023-08-22 02:49:06", "lastmod": "2023-10-16 20:30:45", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "Robert R." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Accurate Hartree-Fock vibrational branching ratios in 3\u03c3g photoionisation of N2", "ispublished": "pub", "full_text_status": "public", "note": "Copyright \u00a9 Institute of Physics and IOP Publishing Limited 1981. \n\nReceived 24 June 1981. Print publication: Issue 20 (28 October 1981) \n\nThis research is based upon work supported by the National Science Foundation under Grant No CHE79-15807. One of us (RRL) acknowledges support from an Exxon Educational Foundation Fellowship. The research reported in this paper made use of the Dreyfus-NSF Theoretical Chemistry Computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation (Grant No CHE78-20235), and the Sloan Fund of the California Institute of Technology. This research was also supported in part by an Institutional Grant from the United States Department of Energy, No EY-76-G-03-1305. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No 6450.", "abstract": "The authors report vibrational branching ratios for resonant photoionisation of N2 leading to the X2 Sigma g+ state of N2+. Their theoretical values are obtained from an accurate solution of the adiabatic-nuclei frozen-core Hartree-Fock model of molecular photoionisation. In contrast to other theoretical results the present results are in very good agreement with experimental measurements. Differences between the present and previous calculations are discussed.", "date": "1981-10-28", "date_type": "published", "publication": "Journal of Physics B: Atomic and Molecular Physics", "volume": "14", "number": "20", "publisher": "IOP", "pagerange": "L629-L634", "id_number": "CaltechAUTHORS:LUCjpb81", "issn": "0022-3700", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:LUCjpb81", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1088/0022-3700/14/20/003", "primary_object": { "basename": "LUCjpb81.pdf", "url": "https://authors.library.caltech.edu/records/e8q4g-f1d73/files/LUCjpb81.pdf" }, "resource_type": "article", "pub_year": "1981", "author_list": "Lucchese, Robert R. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/hax9x-e3n83", "eprint_id": 62171, "eprint_status": "archive", "datestamp": "2023-08-19 14:27:40", "lastmod": "2023-10-25 16:55:44", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Langhoff-P-W", "name": { "family": "Langhoff", "given": "P. W." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "B. V." } }, { "id": "Unwin-R", "name": { "family": "Unwin", "given": "R." } }, { "id": "Bradshaw-A-M", "name": { "family": "Bradshaw", "given": "A. M." } } ] }, "title": "Experimental and theoretical studies of the valence-shell photoionization cross sections of acetylene: strong autoionization in the (1\u03c0_u^(\u22121)) X^2\u03a0_u partial channel", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1981 Elsevier. \n\nReceived 6 July 1981. \n\nIt is a pleasure to acknowledge the support of the National Science Foundation and of the Petroleum Research Fund, administered by the American Chemical Society. We also thank Professor Noel Hush for his kind hospitality to PWL at the University of Sydney, and the authors of ref. [3] (or providing their results prior to publication.", "abstract": "Experimental studies of photoionizaiion cross sections in acetylene reveal the presence of a strong resonance in the (1\u03c0_u^(\u22121) X^2\u03a0_u partial channel that is attributed on the basis of corresponding theoretical studies to autoionization of the valence (2\u03c3_u^(\u22121)1\u03c0_g) b^1\u03a0_u and (2\u03c3_u^(\u22121)4\u03c3_g)^1\u03a3_u^+ states.", "date": "1981-10-15", "date_type": "published", "publication": "Chemical Physics Letters", "volume": "83", "number": "2", "publisher": "Elsevier", "pagerange": "270-275", "id_number": "CaltechAUTHORS:20151117-122645654", "issn": "0009-2614", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151117-122645654", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "American Chemical Society Petroleum Research Fund" } ] }, "doi": "10.1016/0009-2614(81)85460-7", "resource_type": "article", "pub_year": "1981", "author_list": "Langhoff, P. W.; McKoy, B. V.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/m2jfw-1hq47", "eprint_id": 7204, "eprint_status": "archive", "datestamp": "2023-08-22 02:47:58", "lastmod": "2023-10-16 20:46:26", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Takatsuka-Kazuo", "name": { "family": "Takatsuka", "given": "Kazuo" } }, { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "Robert R." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Relationship between the Schwinger and Kohn-type variational principles in scattering theory", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1981 The American Physical Society. \n\nReceived 24 October 1980; revised 9 February 1981. \n\nThis work was supported by a grant from the National Science Foundation, No. CHE79-15807, and by an institutional grant from the United States Department of Energy (No. EY-76-G-03-1305). The research reported in this paper made use of the Dreyfus-NSF Theoretical Chemistry Computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation (Grant No. CHE78-20235), and the Sloan Fund of the California Institute of Technology.\n\nPublished - TAKpra81c.pdf
", "abstract": "We establish the correct mathematical relationship between the Schwinger and Kohn variational principles for scattering theory and show that the Schwinger principle is one rank higher than the Kohn principle. If the same trial scattering wave function is used in these two principles, the Schwinger method should hence give superior results. Application of the Schwinger and Kohn variational principles to scattering by a simple model potential gives results which clearly illustrate this relationship.", "date": "1981-10", "date_type": "published", "publication": "Physical Review A", "volume": "24", "number": "4", "publisher": "American Physical Society", "pagerange": "1812-1816", "id_number": "CaltechAUTHORS:TAKpra81c", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:TAKpra81c", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE79-15807" }, { "agency": "Department of Energy (DOE)", "grant_number": "EY-76-G-03-1305" }, { "agency": "Camille and Henry Dreyfus Foundation" }, { "agency": "NSF", "grant_number": "CHE78-20235" }, { "agency": "Alfred P. Sloan Foundation" } ] }, "doi": "10.1103/PhysRevA.24.1812", "primary_object": { "basename": "TAKpra81c.pdf", "url": "https://authors.library.caltech.edu/records/m2jfw-1hq47/files/TAKpra81c.pdf" }, "resource_type": "article", "pub_year": "1981", "author_list": "Takatsuka, Kazuo; Lucchese, Robert R.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/kb8kr-kxn48", "eprint_id": 6736, "eprint_status": "archive", "datestamp": "2023-08-22 02:45:07", "lastmod": "2023-10-16 20:30:26", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "Robert R." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Iterative approach to the Schwinger variational principle applied to electron\u2014molecular-ion collisions", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91981 The American Physical Society \n\nReceived 27 May 1980 \n\nThis work was supported by the National Science Foundation under Grant No. CHE79-15807 and was supported in part by the National Resource for Computation in Chemistry under a grant from the National Science Foundation and the Basic Energy Sciences Division of the United States Department of Energy under Contract No. W-7405-ENG-48. We would like to thank Dr. Derek Robb for many helpful discussions and for providing us with results prior to publication. One of us (R.R.L.) acknowledges the support of a National Science Foundation Predoctoral Fellowship. The research reported in this paper made use of the Dreyfus-NSF Theoretical Chemistry computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation grant No. CHE78-20235, and the Sloan Fund of the California Institute of Technology.", "abstract": "We present a study of electron\u2014molecular-ion collisions. The scattering equations are solved using an iterative approach to the Schwinger variational principle. These equations are formulated using the Coulomb Green's function to properly treat the long-range Coulomb tail of the molecular-ion potential. We apply this approach to electron\u2014hydrogen-molecular-ion collisions in the static-exchange approximation. We obtain elastic differential cross sections, and also use the continuum states from these calculations to compute the photoionization cross section of the hydrogen molecule. The iterative method used here converged rapidly in all calculations performed.", "date": "1981-08-01", "date_type": "published", "publication": "Physical Review A", "volume": "24", "number": "2", "publisher": "Physical Review A", "pagerange": "770-776", "id_number": "CaltechAUTHORS:LUCpra81", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:LUCpra81", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.24.770", "primary_object": { "basename": "LUCpra81.pdf", "url": "https://authors.library.caltech.edu/records/kb8kr-kxn48/files/LUCpra81.pdf" }, "resource_type": "article", "pub_year": "1981", "author_list": "Lucchese, Robert R. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/5paxc-zbn84", "eprint_id": 62026, "eprint_status": "archive", "datestamp": "2023-08-19 14:16:59", "lastmod": "2023-10-25 16:43:57", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "Robert R." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Comparative studies of a shape-resonant feature in the photoionization of CO_2", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1981 American Chemical Society. \n\n(Received May 13, 1981) \n\nThis research is based upon work supported by the National Science Foundation under Grant No. CHE79-15807. R. R. L. acknowledges support from an Exxon Educational Foundation Fellowship. The research reported in this paper made use of the Dreyfus-NSF Theoretical Chemistry Computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation (Grant No. CHE78-20235), and the Sloan Fund of the California Institute of Technology.", "abstract": "We compare the partial photoionization cross section of the 4\u03c3_g level in CO_2 as obtained by the continuum multiple-scattering method and the Stieltjes moment theory approach with those given by the direct solution of the scattering equations for the e-CO_2^+ system. This cross section contains a shape resonance at a photon\nenergy of about 40 eV. There are substantial differences between the cross sections predicted by these methods. We discuss these differences and the implications of these differences for the methods.", "date": "1981-07-01", "date_type": "published", "publication": "Journal of Physical Chemistry", "volume": "85", "number": "15", "publisher": "American Chemical Society", "pagerange": "2166-2169", "id_number": "CaltechAUTHORS:20151110-102839122", "issn": "0022-3654", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151110-102839122", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE79-15807" }, { "agency": "Exxon Educational Foundation Fellowship" }, { "agency": "Camille and Henry Dreyfus Foundation" }, { "agency": "NSF", "grant_number": "CHE78-20235" }, { "agency": "Alfred P. Sloan Foundation" } ] }, "other_numbering_system": { "items": [ { "id": "6431", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1021/j150615a006", "resource_type": "article", "pub_year": "1981", "author_list": "Lucchese, Robert R. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/d3zp3-zn613", "eprint_id": 32591, "eprint_status": "archive", "datestamp": "2023-08-22 02:43:19", "lastmod": "2023-10-18 14:35:13", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Watson-D-K", "name": { "family": "Watson", "given": "D. K." } }, { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "T. N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "B. V." } } ] }, "title": "Schwinger variational calculations for electron scattering by\n polar molecules", "ispublished": "pub", "full_text_status": "restricted", "keywords": "Atomic and molecular physics; Computational physics", "note": "\u00a9 1981 The Institute of Physics.\nReceived 10 November 1980.\nThis work was performed under the auspices of the United States Department of Energy under contract No W-7405-ENG-48. We acknowledge the support of the National Science Foundation under Grant No CHE79-15807, and\nsupport by an Institutional Grant from the United States Department of Energy EY-76-G-03-1305.\nContribution No 6338.", "abstract": "The authors present the results of applications of the Schwinger variational principle to the scattering of low-energy electrons by the strongly polar molecule LiH. The method is based on an iterative approach which uses the Schwinger variational principle to solve the Lippmann-Schwinger integral equation for the scattering wavefunction. The procedure uses trial scattering wavefunctions which contain both discrete basis functions and numerical continuum wavefunctions which satisfy explicitly the scattering boundary conditions. The results of these applications show that the method is an effective approach to the solution of the electron-molecule scattering equations. Several details of the method are discussed.", "date": "1981-06-14", "date_type": "published", "publication": "Journal of Physics B: Atomic and Molecular Physics", "volume": "14", "number": "11", "publisher": "IOP", "pagerange": "1875-1882", "id_number": "CaltechAUTHORS:20120719-131658499", "issn": "0953-4075", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120719-131658499", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Department of Energy (DOE)", "grant_number": "W-7405-ENG-48" }, { "agency": "NSF", "grant_number": "CHE79-15807" }, { "agency": "Department of Energy (DOE)", "grant_number": "EY-76-G-03-1305" } ] }, "other_numbering_system": { "items": [ { "id": "6338", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1088/0022-3700/14/11/021", "resource_type": "article", "pub_year": "1981", "author_list": "Watson, D. K.; Rescigno, T. N.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/0fkk5-r6v27", "eprint_id": 7203, "eprint_status": "archive", "datestamp": "2023-08-22 02:41:04", "lastmod": "2023-10-16 20:46:23", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Takatsuka-Kazuo", "name": { "family": "Takatsuka", "given": "Kazuo" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Variational scattering theory using a functional of fractional form. I. General theory", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1981 The American Physical Society. \n\nReceived 9 May 1980. \n\nThis work was supported in part by a grant from the National Science Foundation No. CHE79-15807 and by an Institutional Grant from the U.S. Department of Energy No. EY-76-G-03-1305.\n\nPublished - TAKpra81b.pdf
", "abstract": "We propose a variational method for scattering in which the functional is of a fractional form as for the Schwinger variational principle. However, our functional does not involve the Green's function, but the Hamiltonian and the potential function. This method shows features of both the Schwinger-type variational principles and the Kohn-type standard variational principles. As a result, our method can derive distinct advantages from both of these approaches. The resultant K matrix is symmetric and anomaly-free. Some other properties, including a minimum principle, which is useful in the selection of an optimum basis for the expansion of the scattering functions are also discussed.", "date": "1981-05", "date_type": "published", "publication": "Physical Review A", "volume": "23", "number": "5", "publisher": "American Physical Society", "pagerange": "2352-2358", "id_number": "CaltechAUTHORS:TAKpra81b", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:TAKpra81b", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE79-15807" }, { "agency": "Department of Energy (DOE)", "grant_number": "EY-76-G-03-1305" } ] }, "doi": "10.1103/PhysRevA.23.2352", "primary_object": { "basename": "TAKpra81b.pdf", "url": "https://authors.library.caltech.edu/records/0fkk5-r6v27/files/TAKpra81b.pdf" }, "resource_type": "article", "pub_year": "1981", "author_list": "Takatsuka, Kazuo and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/d1c56-hta13", "eprint_id": 7202, "eprint_status": "archive", "datestamp": "2023-08-22 02:40:59", "lastmod": "2023-10-16 20:46:21", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Takatsuka-Kazuo", "name": { "family": "Takatsuka", "given": "Kazuo" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Variational scattering theory using a functional of fractional form. II. An L2 approach", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1981 The American Physical Society. \n\nReceived 9 May 1980. \n\nThis work was supported in part by a grant from the National Science Foundation No. CHE79-15807 and by an Institutional Grant from the U.S. Department of Energy, No. EY-76-G-03-1305.\n\nPublished - TAKpra81a.pdf
", "abstract": "An L2 approach to our variational method which is based on a functional of fractional form is proposed. As in the R-matrix theory, configuration space is divided into two parts. However, unlike the R-matrix theory, the associated wave function is always smooth. The resulting K matrix is anomaly-free and symmetric (and hence the S matrix is unitary). Application of this method to an exactly soluble two-channel model problem shows that our new approach gives much better results than the other standard variational principles.", "date": "1981-05", "date_type": "published", "publication": "Physical Review A", "volume": "23", "number": "5", "publisher": "American Physical Society", "pagerange": "2359-2364", "id_number": "CaltechAUTHORS:TAKpra81a", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:TAKpra81a", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE79-15807" }, { "agency": "Department of Energy (DOE)", "grant_number": "EY-76-G-03-1305" } ] }, "doi": "10.1103/PhysRevA.23.2359", "primary_object": { "basename": "TAKpra81a.pdf", "url": "https://authors.library.caltech.edu/records/d1c56-hta13/files/TAKpra81a.pdf" }, "resource_type": "article", "pub_year": "1981", "author_list": "Takatsuka, Kazuo and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/x1fw5-s0h09", "eprint_id": 11413, "eprint_status": "archive", "datestamp": "2023-08-22 02:40:49", "lastmod": "2023-10-16 23:46:43", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Padial-N", "name": { "family": "Padial", "given": "N." } }, { "id": "Csanak-G", "name": { "family": "Csanak", "given": "G." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "B. V." } }, { "id": "Langhoff-P-W", "name": { "family": "Langhoff", "given": "P. W." } } ] }, "title": "Photoexcitation and ionization in ozone: Stieltjes\u2013Tchebycheff studies in the separated-channel static-exchange approximation", "ispublished": "pub", "full_text_status": "public", "keywords": "OZONE, PHOTOIONIZATION, EXCITATION, ABSORPTION SPECTRA, PHOTOCHEMICAL REACTIONS, EARTH ATMOSPHERE", "note": "Copyright \u00a9 1981 American Institute of Physics. \n\nReceived 10 December 1979; accepted 6 May 1980. \n\nIt is a pleasure to acknowledge the financial support of the U.S.-Latin American Sciences Program to N.P., G.C., and B.V.M. and of the Donors of the Petroleum Research Fund, administered by the American Chemical Society to P.W.L. In addition, the support and hospitality provided P.W.L. by S.R. Langhoff, R. Jaffe, and J.O. Arnold of NASA Ames Research Center in the form of a Senior National Research Council Associateship is also gratefully acknowledged, as is the assistance and generosity of Professor D. Bershader of Stanford University.\n\nPublished - PADjcp81.pdf
", "abstract": "Theoretical studies are reported of total and partial-channel photoexcitation/ionization cross sections in ozone employing Stieltjes\u2013Tchebycheff (S\u2013T) techniques and the separated-channel static-exchange approximation. As in previously reported investigations of excitation and ionization spectra in diatomic and polyatomic molecules employing this approach, vertical electronic dipole transition spectra for the twelve occupied canonical Hartree\u2013Fock symmetry orbitals in ozone are constructed using large Gaussian basis sets, appropriate computational methods, and noncentral static-exchange potentials of correct molecular symmetry. Experimental rather than Koopmans ionization potentials are employed when available in construction of transition energies to avoid the incorrect ionic-state orderings predicted by Hartree\u2013Fock theory, and to insure that the calculated series have the appropriate limits. The spectral characteristics of the resulting improved-virtual-orbital discrete excitation series and corresponding static-exchange photoionization continua are interpreted in terms of contributions from valencelike 7a1(sigma*), 2b1(pix*), and 5b2(sigma*) virtual orbitals, and appropriate diffuse Rydberg functions. The 2b1(pix*) valence orbital apparently contributes primarily to discrete or autoionizing spectra, whereas the 7a1(sigma*) and 5b2(sigma*) orbitals generally appear in the various photoionization continua. Moreover, there is also evidence of strong 2p-->kd atomiclike contributions to ka2 final-state channels in the photoionization continua. The calculated outer-valence-shell 6a1, 4b2, and 1a2 excitation series are compared with electron impact\u2013excitation spectra in the 9 to 13 eV interval, and the corresponding partial-channel photoionization cross sections are contrasted and compared with the results of previously reported studies of photoionization in molecular oxygen. The intermediate- and inner-valence-shell excitation series and corresponding photoionization cross sections are in general accord with quantum-defect estimates and with the measured electron-impact spectra, which are generally unstructured above ~22 eV. Of particular interest in the intermediate-valence-shell spectra is the appearance of a strong sigma-->sigma* feature just above threshold in the 3b2-->kb2 photoionization cross section, in qualitative agreement with previously reported studies of the closely related 3sigmag-->ksigmau cross section in molecular oxygen. Finally, qualitative comparisons are made of the calculated K-edge excitation and ionization spectra in ozone with recently reported photoabsorption studies in molecular oxygen.", "date": "1981-04-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "74", "number": "8", "publisher": "American Institute of Physics", "pagerange": "4581-4593", "id_number": "CaltechAUTHORS:PADjcp81", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:PADjcp81", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "U.S.-Latin American Sciences Program" }, { "agency": "Petroleum Research Fund" }, { "agency": "National Researh Council" } ] }, "doi": "10.1063/1.441647", "primary_object": { "basename": "PADjcp81.pdf", "url": "https://authors.library.caltech.edu/records/x1fw5-s0h09/files/PADjcp81.pdf" }, "resource_type": "article", "pub_year": "1981", "author_list": "Padial, N.; Csanak, G.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/1kvds-cmc90", "eprint_id": 6268, "eprint_status": "archive", "datestamp": "2023-08-22 02:35:13", "lastmod": "2023-10-16 20:14:24", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Padial-N", "name": { "family": "Padial", "given": "N." } }, { "id": "Csanak-G", "name": { "family": "Csanak", "given": "G." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "B. V." } }, { "id": "Langhoff-P-W", "name": { "family": "Langhoff", "given": "P. W." } } ] }, "title": "Photoexcitation and ionization in carbon dioxide: Theoretical studies in the separated-channel static-exchange approximation", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91981 The American Physical Society. \n\nReceived 21 April 1980. \n\nIt is a pleasure to acknowledge the support of the U.S.-Latin American Science Program, NSF(OIP)-CNPq (Brazil), of the Foundation for the Advancement of Science of the State of S\u00e3o Paulo (FAPESP), of the Donors of the Petroleum Research Fund administered by the American Chemical Society, and of the NASA Ames Research Center through the auspices of the U. S. National Research Council.", "abstract": "Theoretical studies are reported of total and partial-channel photoexcitation and ionization cross sections in carbon dioxide. As in previously reported studies of discrete and continuum dipole spectra in diatomic (N2, CO, O2, F2) and polyatomic (H2O, H2CO, O3) molecules in this series, separated-channel static-exchange calculations of vertical-electronic transition energies and oscillator strengths and Stieltjes-Tchebycheff moment methods are employed in the development. Detailed comparisons are made of the static-exchange excitation and ionization spectra with photoabsorption, electron-impact excitation, and quantum-defect estimates of discrete transition energies and intensities, and with partial-channel photoionization cross sections obtained from fluorescence measurements and from tunable-source and (e,2e) photoelectron spectroscopy. The spectral characteristics of the various discrete series and continua are interpreted in terms of contributions from compact 2\u03c0u(\u03c0*), 5\u03c3g(\u03c3*), and 4\u03c3u(\u03c3*) virtual valence orbitals, and from more diffuse discrete and continuum Rydberg orbitals. The 2\u03c0u(\u03c0*) orbital is found to contribute to discrete excitation series, whereas the 5\u03c3g (\u03c3*) and 4\u03c3u (\u03c3*) orbitals generally appear in the photoionization continua as resonance-like diabatic valence features. Good agreement obtains between the calculated discrete excitation series and the results of a recent analysis of the available spectroscopic data. The calculated outer-valence-shell (1\u03c0g-1)X 2\u03a0g, (1\u03c0u-1)A 2\u03a0u, (3\u03c3u-1)B 2\u03a3u+, and (4\u03c3g-1)C 2\u03a3g+ partial-channel photoionization cross sections are in good accord with measured values, and clarify completely the origins of the various structures in the observed spectra. There is evidence, however, of coupling among scattering states associated with 1\u03c0g-1 and 1\u03c0u-1 ionic channels, giving rise to moderate disagreement with tunable-source photoelectron and fluorescence measurements over a portion of the spectrum. In the inner-valence-shell region, the calculated 2\u03c3u-1 and 3\u03c3g-1 cross sections are in qualitative accord with the observed many-electron spectral intensities, and provide a basis for quantitative interpretation when combined with appropriate intensity-borrowing calculations. The calculated carbon and oxygen K-edge cross sections are in good agreement with available cross sections obtained from electron-impact and photoabsorption measurements. It is of particular interest to find the oxygen K-edge (1\u03c3g-1, 1\u03c3u-1) cross section exhibits both the expected 5\u03c3g(\u03c3*) and 4\u03c3u(\u03c3*) resonance-like features. Finally, comparisons are made throughout of the discrete and continuum spectra in carbon dioxide with the results of previously reported studies in CO and O2, and the origins of the similarities and differences in the cross sections in these cases are clarified.", "date": "1981-01-01", "date_type": "published", "publication": "Physical Review A", "volume": "23", "number": "1", "publisher": "Physical Review A", "pagerange": "218-235", "id_number": "CaltechAUTHORS:PADpra81", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:PADpra81", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.23.218", "primary_object": { "basename": "PADpra81.pdf", "url": "https://authors.library.caltech.edu/records/1kvds-cmc90/files/PADpra81.pdf" }, "resource_type": "article", "pub_year": "1981", "author_list": "Padial, N.; Csanak, G.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/fnwzk-v2986", "eprint_id": 3013, "eprint_status": "archive", "datestamp": "2023-08-22 02:29:55", "lastmod": "2023-10-16 15:33:49", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Takatsuka-Kazuo", "name": { "family": "Takatsuka", "given": "Kazuo" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Schwinger variational principle for multichannel scattering", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1980 The American Physical Society. \n\nReceived 20 March 1980. \n\nThis work was supported by the National Science Foundation under Grant No. CHE-76-05157. Also, the research reported in this paper made use of the Dreyfus-National Science Foundation Theoretical Chemistry Computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation under Grant No. CHE-78-20235, and the Sloan Fund of the California Institute of Technology.\n\nPublished - TAKprl80.pdf
", "abstract": "This Letter presents the first application of the Schwinger variational principle for multichannel scattering. Results are presented for an exactly soluble two-channel model problem. The accuracy and convergence of the Schwinger variational principle are shown to be extremely good and superior to those of other variational methods.", "date": "1980-10-27", "date_type": "published", "publication": "Physical Review Letters", "volume": "45", "number": "17", "publisher": "American Physical Society", "pagerange": "1396-1399", "id_number": "CaltechAUTHORS:TAKprl80", "issn": "0031-9007", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:TAKprl80", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE-76-05157" }, { "agency": "Camille and Henry Dreyfus Foundation" }, { "agency": "National Science Foundation", "grant_number": "CHE-78-20235" }, { "agency": "Alfred P. Sloan Foundation" } ] }, "doi": "10.1103/PhysRevLett.45.1396", "primary_object": { "basename": "TAKprl80.pdf", "url": "https://authors.library.caltech.edu/records/fnwzk-v2986/files/TAKprl80.pdf" }, "resource_type": "article", "pub_year": "1980", "author_list": "Takatsuka, Kazuo and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/rz5s2-va614", "eprint_id": 6735, "eprint_status": "archive", "datestamp": "2023-08-22 02:25:21", "lastmod": "2023-10-16 20:30:24", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "Robert R." } }, { "id": "Watson-D-K", "name": { "family": "Watson", "given": "Deborah K." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Iterative approach to the Schwinger variational principle for electron-molecule collisions", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91980 The American Physical Society \n\nReceived 17 December 1979 \n\nThis work was supported by the National Science Foundation under Grant No. CHE76-05157. We would like to thank Dr. Derek Robb for many helpful discussions and for providing us with results prior to publication. One of us (R.L.L.) acknowledges the support of a National Science Foundation Predoctoral Fellowship.", "abstract": "We present an iterative approach which uses the Schwinger variational principle to solve the Lippmann-Schwinger equation for electron-molecule scattering. This method combines the use of discrete basis functions to describe the effects of the noncentral molecular potential with an iterative procedure which provides systematic convergence of the scattering solutions. Results for electron-H2 scattering in the static-exchange approximation show that the method converges rapidly and gives very accurate results.", "date": "1980-08-01", "date_type": "published", "publication": "Physical Review A", "volume": "22", "number": "2", "publisher": "Physical Review A", "pagerange": "421-426", "id_number": "CaltechAUTHORS:LUCpra80b", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:LUCpra80b", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.22.421", "primary_object": { "basename": "LUCpra80b.pdf", "url": "https://authors.library.caltech.edu/records/rz5s2-va614/files/LUCpra80b.pdf" }, "resource_type": "article", "pub_year": "1980", "author_list": "Lucchese, Robert R.; Watson, Deborah K.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/bcq4a-faf33", "eprint_id": 12741, "eprint_status": "archive", "datestamp": "2023-08-19 13:16:24", "lastmod": "2023-10-17 20:28:34", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Fliflet-A-W", "name": { "family": "Fliflet", "given": "Arne W." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Distorted-wave-approximation cross sections for excitation of the b3\u03a3u+ and B1\u03a3u+ states of H2 by low-energy-electron impact", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1980 The American Physical Society. \n\nReceived 15 January 1979. \n\nWe acknowledge the support of the National Science Foundation through Grant No. CHE76-05157. We thank Dr. S. Trajmar for helpful discussions about the experimental data shown in this work, and Dr. D.C. Cartwright for the use of his unpublished Franck-Condon factors for the [] transition. We also thank D.A. Levin and Dr. T.N. Rescigno for helpful discussions. We also acknowledge support by an Institutional Grant from the Department of Energy EY-76-G03-1305. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 5930.\n\nPublished - FLIpra80b.pdf
", "abstract": "Distorted-wave-approximation calculations are reported for the excitation of the b 3\u03a3u+ and B 1\u03a3u+ states of H2 by electron impact. A discrete-basis-set method is used to obtain the electron-molecule continuum wave functions. Differential and integrated cross sections are presented from near threshold up to 60-eV electron impact energy. Comparison is made with other theoretical results and experimental data.", "date": "1980-06", "date_type": "published", "publication": "Physical Review A", "volume": "21", "number": "6", "publisher": "American Physical Society", "pagerange": "1863-1875", "id_number": "CaltechAUTHORS:FLIpra80b", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:FLIpra80b", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "National Science Foundation", "grant_number": "CHE76-05157" }, { "agency": "Department of Energy", "grant_number": "EY-76-G03-1305" } ] }, "other_numbering_system": { "items": [ { "id": "5930", "name": "Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1103/PhysRevA.21.1863", "primary_object": { "basename": "FLIpra80b.pdf", "url": "https://authors.library.caltech.edu/records/bcq4a-faf33/files/FLIpra80b.pdf" }, "resource_type": "article", "pub_year": "1980", "author_list": "Fliflet, Arne W. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/wvbnt-d5w69", "eprint_id": 61635, "eprint_status": "archive", "datestamp": "2023-08-19 13:09:33", "lastmod": "2023-10-25 15:36:38", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Levin-D-A", "name": { "family": "Levin", "given": "Deborah A." } }, { "id": "Fliflet-A-W", "name": { "family": "Fliflet", "given": "Arne W." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Low-energy e^\u2212-CO scattering in the static-exchange approximation", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1990 American Physical Society. \n\n(Received 21 February 1979) \n\nThis research was supported by Grant No. CHE76-05157 from the National Science Foundation and by an Institutional Grant from the U. S. Department of Energy, No. EY-76-6-03-1305. We would like to thank Dr. Land for the use of experimental results prior to publication.\n\nPublished - PhysRevA.21.1202.pdf
", "abstract": "This paper presents a theoretical study of e^\u2212-CO scattering at collision energies from 1 to 7 eV in the static-exchange approximation. The T-matrix discrete-basis-set approach to electron-molecule scattering introduced by Rescigno, McCurdy, and McKoy is used together with the variational correction method of Fliflet and McKoy. The authors show the behavior of the ^2\u03a3 and ^2\u03a0 channel eigenphases and extract the width and position of the ^2\u03a0 shape resonance. Comparison is made with other theoretical and semiempirical results and with the corresponding resonance parameters for e^\u2212-N_2 scattering. The momentum-transfer cross section is calculated and compared with the experimental data of Land and with other theoretical results.", "date": "1980-04", "date_type": "published", "publication": "Physical Review A", "volume": "21", "number": "4", "publisher": "American Physical Society", "pagerange": "1202-1209", "id_number": "CaltechAUTHORS:20151028-114728561", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114728561", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE76-05157" }, { "agency": "Department of Energy (DOE)", "grant_number": "EY-76-6-03-1305" } ] }, "other_numbering_system": { "items": [ { "id": "5973", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1103/PhysRevA.21.1202", "primary_object": { "basename": "PhysRevA.21.1202.pdf", "url": "https://authors.library.caltech.edu/records/wvbnt-d5w69/files/PhysRevA.21.1202.pdf" }, "resource_type": "article", "pub_year": "1980", "author_list": "Levin, Deborah A.; Fliflet, Arne W.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/62md3-dmk40", "eprint_id": 6976, "eprint_status": "archive", "datestamp": "2023-08-22 02:18:17", "lastmod": "2023-10-16 20:38:27", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Fliflet-A-W", "name": { "family": "Fliflet", "given": "A. W." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "T. N." } } ] }, "title": "Dissociation of F2 by electron impact excitation of the lowest 3\u03a0u electronic state", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91980 The American Physical Society. \n\nReceived 26 June 1979. \n\nThis work was performed under the auspices of the United States Department of Energy under Contract No. W-7405-ENG-48. The authors (A.W.F. and V.M.) acknowledge the support of the National Science Foundation under Grant No. CHE 75-05157 and support by an institutional grant from the United States Department of Energy EY-76-G-03-1305.", "abstract": "An ab initio theoretical study is reported for dissociation of F2 via excitation of the lowest 3\u03a0u electronic state by electron impact. Differential and integrated cross sections are given for impact energies from 5 to 40 eV. Our distorted-wave model predicts a resonancelike feature in the integrated cross section near threshold with a maximum value of about 0.4\u00d710^(-16) cm^2. When target polarization effects are included this feature disappears and the maximum cross section is reduced to about 0.15\u00d710(^-16) cm^2.", "date": "1980-03-01", "date_type": "published", "publication": "Physical Review A", "volume": "21", "number": "3", "publisher": "Physical Review A", "pagerange": "788-792", "id_number": "CaltechAUTHORS:FLIpra80a", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:FLIpra80a", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.21.788", "primary_object": { "basename": "FLIpra80a.pdf", "url": "https://authors.library.caltech.edu/records/62md3-dmk40/files/FLIpra80a.pdf" }, "resource_type": "article", "pub_year": "1980", "author_list": "Fliflet, A. W.; McKoy, V.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/ah96s-mys54", "eprint_id": 10767, "eprint_status": "archive", "datestamp": "2023-08-22 02:18:26", "lastmod": "2023-10-16 23:05:41", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Watson-D-K", "name": { "family": "Watson", "given": "D. K." } }, { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "R. R." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "T. N." } } ] }, "title": "Schwinger variational principle for electron-molecule scattering: Application to electron-hydrogen scattering", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91980 The American Physical Society. \n\nReceived 10 August 1979. \n\nThe work of one of us (T.N.R.) was performed under the auspices of the U.S. Department of Energy by the Lawrence Livermore Laboratory under Contract No. W-7405-Eng-48. \n\nA.A. Noyes Laboratory of Chemical Physics, Contribution No. 6086.", "abstract": "The authors report the first application of the Schwinger variational principle to electron-molecule scattering. Results for electron-H2 scattering in the static-exchange approximation show that the Schwinger method can provide accurate solutions of the scattering problem with small discrete basis sets. The Schwinger variational expression is found to converge far more quickly with respect to the size of the basis than any other algebraic expansion technique considered to date. Results are also presented for hybrid trial scattering wave functions containing both continuum and discrete basis functions.", "date": "1980-03-01", "date_type": "published", "publication": "Physical Review A", "volume": "21", "number": "3", "publisher": "Physical Review A", "pagerange": "738-744", "id_number": "CaltechAUTHORS:WATpra80", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:WATpra80", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.21.738", "primary_object": { "basename": "WATpra80.pdf", "url": "https://authors.library.caltech.edu/records/ah96s-mys54/files/WATpra80.pdf" }, "resource_type": "article", "pub_year": "1980", "author_list": "Watson, D. K.; Lucchese, R. R.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/tr7qw-hbn18", "eprint_id": 62196, "eprint_status": "archive", "datestamp": "2023-08-19 13:05:13", "lastmod": "2023-10-25 16:57:04", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Langhoff-P-W", "name": { "family": "Langhoff", "given": "P. W." } }, { "id": "Padial-N", "name": { "family": "Padial", "given": "N." } }, { "id": "Csanak-G", "name": { "family": "Csanak", "given": "G." } }, { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "T. N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "B. V." } } ] }, "title": "Theoretical Studies of Photoionization in Diatomic and Polyatomic Molecules", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1980 John Wiley & Sons, Inc. \n\nReceived May 6, 1980. \n\nIt is a pleasure to acknowledge the support of the U.S.-Latin American Science Program, NSF(OIP)-CNPQ (Brazil), of the Foundation for the Advancement of Science of the State of Sao Paulo (FAPESP), of the Donors of the Petroleum Research Fund, administered by the American Chemical Society, of the ASA Ames Research Center through the auspices of the U.S. National Research Council, and of the U.S. Department of Energy under contract W-7405-Eng-48.", "abstract": "A review is given of recent theoretical studies of partial-channel photoionization cross sections in diatomic and polyatomic molecules. Results obtained from separated-channel static-exchange calculations and Stieltjes-Tchebycheff moment-theory techniques are compared with recent photoabsorption, electron-impact excitation, fluorescence production, photoelectron spectroscopy, and dipole (e, 2e) measurements. Various structures in the calculated and measured cross sections as functions of incident photon energy are attributed to final-state wavefunctions of either atomiclike or molecularlike composition. Specifically, \u03c3-orbital cross sections in light diatomic and polyatomic molecules are found to be generally dominated by strong \u03c3 \u2192 \u03c3^* photoionization resonances of molecularlike origin, whereas \u03c0-orbital cross sections in such molecules exhibit strong distinctly 2p \u2192 kd atomiclike features. These aspects of molecular photoionization are illustrated with the results of detailed theoretical and experimental studies of partial-channel cross sections in CO, CO_2, and H_2CO.", "date": "1980-03", "date_type": "published", "publication": "International Journal of Quantum Chemistry", "volume": "18", "number": "S14", "publisher": "Wiley", "pagerange": "285-304", "id_number": "CaltechAUTHORS:20151118-104646210", "issn": "0020-7608", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151118-104646210", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "U.S.-Latin American Science Program" }, { "agency": "NSF" }, { "agency": "Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq)" }, { "agency": "Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo (FAPESP)" }, { "agency": "American Chemical Society Petroleum Research Fund" }, { "agency": "Department of Energy (DOE)", "grant_number": "W-7405-ENG-48" } ] }, "doi": "10.1002/qua.560180832", "resource_type": "article", "pub_year": "1980", "author_list": "Langhoff, P. W.; Padial, N.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/fhbh0-h6e51", "eprint_id": 12078, "eprint_status": "archive", "datestamp": "2023-08-22 02:15:35", "lastmod": "2023-10-17 16:30:52", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Orel-A-E", "name": { "family": "Orel", "given": "A. E." } }, { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "T. N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "B. V." } }, { "id": "Langhoff-P-W", "name": { "family": "Langhoff", "given": "P. W." } } ] }, "title": "Photoexcitation and ionization in molecular fluorine: Stieltjes\u2013Tchebycheff calculations in the static-exchange approximation", "ispublished": "pub", "full_text_status": "public", "keywords": "FLUORINE, ELECTRONIC STRUCTURE, EXCITATION, CROSS SECTIONS, PHOTOIONIZATION, ENERGY\u2212LEVEL TRANSITIONS", "note": "Copyright \u00a9 1980 American Institute of Physics. \n\nReceived 4 June 1979; accepted 24 September 1979. \n\nAcknowledgment is made to the National Science Foundation for support provided to B.V.M., and to the Donors of the Petroleum Research Fund, administered by the American Chemical Society, and to the National Research Council, for providing support to P.W.L. The kind hospitality of J.O. Arnold and S.R. Langhoff of the NASA-Ames Research Center Computational Chemistry Group, and of D. Bershader of the Department of Aeronautics and Astronautics, Stanford University, to P.W.L. is also gratefully acknowledged. The work of T.N.R. and A.E.O. was performed under the auspices of the U. S. Energy Research and Development Administration under Contract No. W-7405-Eng-48.\n\nPublished - OREjcp80.pdf
", "abstract": "Theoretical investigation of outer (1pig, 1piu, 3sigmag) and inner (2sigmau, 2sigmag) valence-shell electronic photoexcitation and ionization cross sections in molecular fluorine are reported employing separated-channel static-exchange calculations and Stieltjes\u2013Tchebycheff (S\u2013T) moment-theory techniques. The discrete vertical electronic 1pig excitation series are found to be in good agreement with recent spectral assignments and previously reported theoretical studies, and those for 1piu, 3sigmag, 2sigmau and 2sigmag excitations are in general accord with position and intensity estimates based on quantum-defect analysis. Certain of the partial-channel photoionization cross sections in F2 are seen to exhibit resonancelike features similar to those reported recently in related S\u2013T studies of photoionization in N2, CO, and O2. The resonances can be attributed to valencelike and pre-Rydberg diabatic states that cross the outer limbs of appropriate Rydberg series and corresponding ionic-state potential curves as functions of internuclear coordinate, giving rise to large continuum transition intensities at the ground-state equilibrium internuclear separation. In contrast to the situation in N2, CO, and O2, however, there is no evidence of a resonance like sigma-->sigma* feature in the 3sigmag-->ksigmau photoionization channel in F2. Rather, this resonance in F2 appears as a strong N-->Vg transition below the 3sigmag ionization threshold, and the corresponding partial-channel photoionization cross section is seen to be structureless. Although experimental studies of partial-channel photoionization cross sections are apparently unavailable for comparison, the calculations reported here should provide reliable approximations to the dipole excitation/ionization spectra in F2, and are helpful in understanding and clarifying the dependences of photoionization spectra in light diatomic molecules on shell occupancy and equilibrium internuclear separation when compared with the results of previous studies of photoionization in N2, CO, and O2.", "date": "1980-01-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "72", "number": "2", "publisher": "American Institute of Physics", "pagerange": "1265-1275", "id_number": "CaltechAUTHORS:OREjcp80", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:OREjcp80", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "National Science Foundation" }, { "agency": "Petroleum Research Fund" }, { "agency": "National Research Council" }, { "agency": "Energy Research and Development Administration", "grant_number": "W-7405-Eng-48" } ] }, "doi": "10.1063/1.439187", "primary_object": { "basename": "OREjcp80.pdf", "url": "https://authors.library.caltech.edu/records/fhbh0-h6e51/files/OREjcp80.pdf" }, "resource_type": "article", "pub_year": "1980", "author_list": "Orel, A. E.; Rescigno, T. N.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/ha6xv-be231", "eprint_id": 6734, "eprint_status": "archive", "datestamp": "2023-08-22 02:15:01", "lastmod": "2023-10-16 20:30:22", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "Robert R." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Application of the Schwinger variational principle to electron-ion scattering in the static-exchange approximation", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91980 The American Physical Society \n\nReceived 9 March 1979 \n\nThis research was supported by Grant No. CHE76-05157 from the National Science Foundation and by an Institutional Grant from the U.S. Department of Energy, No. EY-76-G-03-1305. We also acknowledge support by the National Resource for Computation in Chemistry under a grant from the National Science Foundation and the U.S. Department of Energy (Contract No. W-7405-ENG-48). One of us (R.R.L.) acknowledges partial support from the National Science Foundation. We also thank Dr. A.W. Fliflet and Dr. D.K. Watson for many helpful and stimulating discussions. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 5981.", "abstract": "The authors present a method for applying the Schwinger variational principle to the scattering of low-energy electrons by molecular ions. Numerical procedures for its application in the static-exchange approximation are specifically discussed. As examples, the s- and p-wave phase shifts for e-He+ are obtained. The procedure also provides the electron continuum wave functions which can be used to obtain photoionization cross sections. The resulting cross sections for photoionization of the ground and metastable states of the He are seen to be accurate.", "date": "1980-01-01", "date_type": "published", "publication": "Physical Review A", "volume": "21", "number": "1", "publisher": "Physical Review A", "pagerange": "112-123", "id_number": "CaltechAUTHORS:LUCpra80a", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:LUCpra80a", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.21.112", "primary_object": { "basename": "LUCpra80a.pdf", "url": "https://authors.library.caltech.edu/records/ha6xv-be231/files/LUCpra80a.pdf" }, "resource_type": "article", "pub_year": "1980", "author_list": "Lucchese, Robert R. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/cvx4w-vsk73", "eprint_id": 12058, "eprint_status": "archive", "datestamp": "2023-08-22 02:15:21", "lastmod": "2023-10-17 16:30:05", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Gerwer-A", "name": { "family": "Gerwer", "given": "A." } }, { "id": "Asaro-C", "name": { "family": "Asaro", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "B. V." } }, { "id": "Langhoff-P-W", "name": { "family": "Langhoff", "given": "P. W." } } ] }, "title": "Photoexcitation and ionization in molecular oxygen: Theoretical studies of electronic transitions in the discrete and continuous spectral intervals", "ispublished": "pub", "full_text_status": "public", "keywords": "ENERGY\u2212LEVEL TRANSITIONS, OXYGEN, EXCITATION, PHOTOIONIZATION, ELECTRONIC STRUCTURE, CROSS SECTIONS, PHOTOELECTRON SPECTROSCOPY, ULTRAVIOLET SPECTRA", "note": "\u00a9 1980 American Institute of Physics. \n\nReceived 16 April 1979; accepted 27 April 1979. \n\nThe authors thank C.E. Brion and M.J. Van der Wiel for kindly making the results of their experimental studies available prior to publication, and for helpful correspondence. We also thank R.L. Blake for permission to cite his experimental results prior to publication, and A.U. Hazi for his help in clarifying the origins of the four 1\u03c0\u03bc cross sections. Acknowledgement is made to the National Science Foundation for support provided to B.V.M., and to the Donors of the Petroleum Research Fund, administered by the American Chemical Society, and to the National Research Council, for providing support to P.W.L. The kind hospitality of J.O. Arnold and S.R. Langhoff of the NASA-Ames Research Center Computational Chemistry Group, and of D. Bershader of the Department of Aeronautics and Astronautics, Stanford University, to P.W.L. is also gratefully acknowledged.\n\nPublished - GERjcp80.pdf
", "abstract": "Theoretical studies of valence-electron (1\u03c0g, 1\u03c0u, 3\u03c3g) photoexcitation and ionization cross sections in molecular oxygen are reported employing separated-channel static-exchange calculations and the Stieltjes\u2013Tchebycheff moment-theory technique. As in previously reported investigations of photoexcitation and ionization in small molecules following this approach, canonical Hartree\u2013Fock orbitals, large Gaussian basis sets, and many-electron eigenstates of correct symmetry are used in defining appropriate noncentral static-exchange potentials and in computations of the appropriate discrete and continuum transition strengths. It is particularly important in molecular oxygen to incorporate the appropriate ionic parentages of the various photoionization multiplet states in order to obtain the correct partial-channel cross sections. The calculated discrete series associated with 1\u03c0g excitation are found to be in good agreement with available experimental assignments and previously reported theoretical studies, and the predicted states associated with 1\u03c0u and 3\u03c3g excitations are in general accord with assignments for the higher series based on spectral and quantum-defect analysis. Although the observed photoelectron spectra and photoionization cross sections are relatively complex, the calculated total vertical electronic photoabsorption cross section and the partial-channel photoionization cross sections for production of X 2\u03c0g, a 4\u03c0u, A 2\u03c0u, 2 2\u03c0u, 3 3IIu, b 4\u2211g-, and B 2\u2211g-, ionic states are found to be in good accord with recent synchrotron radiation, line-source, electron-impact, and (e,2e) dipole oscillator-strength measurements when proper account is taken of the parentages of the various multiplet states. The partial-channel cross sections exhibit resonancelike structures that can be attributed to contributions from diabatic valencelike virtual states that appear in the appropriate photoionization continua, rather that in the corresponding discrete spectral intervals. These features in the dipole spectrum of molecular oxygen are discussed and are contrasted and compared with the results of previously reported related studies in molecular nitrogen and carbon monoxide.", "date": "1980-01-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "72", "number": "1", "publisher": "American Institute of Physics", "pagerange": "713-727", "id_number": "CaltechAUTHORS:GERjcp80", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:GERjcp80", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "National Science Foundation" }, { "agency": "Petroleum Research Fund" }, { "agency": "National Research Council" } ] }, "doi": "10.1063/1.438908", "primary_object": { "basename": "GERjcp80.pdf", "url": "https://authors.library.caltech.edu/records/cvx4w-vsk73/files/GERjcp80.pdf" }, "resource_type": "article", "pub_year": "1980", "author_list": "Gerwer, A.; Asaro, C.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/dy0xj-wg762", "eprint_id": 62341, "eprint_status": "archive", "datestamp": "2023-08-19 12:55:09", "lastmod": "2023-10-25 17:04:27", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "Robert R." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Application of the Schwinger Variational Principle to Electron-Molecular Ion Scattering", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1980 IOP. Received 11 June 1979. \n\nThis work was supported in part by a grant from the National Science Foundation under grant number CHE76-05157, and by the National Resource for Computation in Chemistry under a grant from the National Science Foundation and the Basic Energy Sciences Division of the United States Department of Energy under Contract No. W-7405-ENG48.", "abstract": "We present some preliminary results of the application of the Schwinger variational principle to electron-molecular ion scattering. The results of this application to e-H_2^+ scattering in the static-exchange approximation are encouraging.", "date": "1980", "date_type": "published", "publication": "Physica Scripta", "volume": "21", "number": "3-4", "publisher": "IOP", "pagerange": "366-367", "id_number": "CaltechAUTHORS:20151123-144700638", "issn": "0031-8949", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151123-144700638", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE76-05157" }, { "agency": "Department of Energy (DOE)", "grant_number": "W-7405-ENG-48" } ] }, "other_numbering_system": { "items": [ { "id": "6049", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1088/0031-8949/21/3-4/022", "resource_type": "article", "pub_year": "1980", "author_list": "Lucchese, Robert R. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/82m65-z2470", "eprint_id": 62340, "eprint_status": "archive", "datestamp": "2023-08-19 12:55:02", "lastmod": "2023-10-25 17:04:25", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "The Equations of Motion Method: An Approach to the Dynamical Properties of Atoms and Molecules", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1980 Received July 11, 1979. \n\nThis research was supported by the National Science Foundation under grant No. CHE 76-05157.", "abstract": "The equations of motion method is discussed as a many-body approach to the calculation of excitation energies and oscillator strengths. Various features of the method and the results of its applications to diatomic and polyatomic molecules are discussed.", "date": "1980", "date_type": "published", "publication": "Physica Scripta", "volume": "21", "number": "3-4", "publisher": "IOP", "pagerange": "238-241", "id_number": "CaltechAUTHORS:20151123-142920160", "issn": "0031-8949", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151123-142920160", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE 76-05157" } ] }, "other_numbering_system": { "items": [ { "id": "6048", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1088/0031-8949/21/3-4/004", "resource_type": "article", "pub_year": "1980", "author_list": "McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/as9jg-d5035", "eprint_id": 62203, "eprint_status": "archive", "datestamp": "2023-08-19 12:54:55", "lastmod": "2023-10-25 16:57:35", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Langhoff-P-W", "name": { "family": "Langhoff", "given": "P. W." } }, { "id": "Padial-N", "name": { "family": "Padial", "given": "N." } }, { "id": "Csanak-G", "name": { "family": "Csanak", "given": "G." } }, { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "T. N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "B. V." } } ] }, "title": "Theoretical studies of partial-channel photoionization cross sections in diatomic and polyatomic molecules", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1980 EDP Sciences. \n\nEdited by Sydney Leach. Published 1980. \n\nIt is a pleasure to acknowledge the support of the US-Latin American Science Program, NSF (OIP)-CNPQ (Brazil), of the Foundation for the Advancement of Sicence of the State of Sao Paulo (FAPESP) of the Donors of the Petroleum Research Fund, administered by the American Chemical Society, of the NASA Ames Research Center through the auspices of the U.S. National Research Council, and of the U.S. Department of Energy under contract W-7405-Eng-48.", "abstract": "An account is given of recent theoretical studies of partial-channel photoionization cross sections in diatomic and polyatomic molecules employing separated-channel static-exchange calculations and Stieltjes-Tchebycheff moment-theory techniques. The calculated cross sections, which refer to production of specific parent molecular-ionic states upon removal of electrons from individual orbitals,\nare compared with the results of photoabsorption, electron-impact-excitation, fluorescence-production, photoelectron spectroscopy, and dipole (e, 2e) measurements. Various structures in the calculated and measured partial-channel cross sections as functions of incident photon energy are identified as having either atomiclike or molecularlike origins. Specifically, \u03c3-orbital cross sections in\nlight diatomic and polyatomic molecules are found to be generally dominated by strong \u03c3 - \u03c3^* photoionization resonances of molecularlike origin, whereas \u03c0-Orbital cross sections in such molecules exhibit distinctly 2p \u2192 kd atomiclike features. These aspects of molecular photoionization are illustrated by detailed theoretical studies of partial-channel cross sections in CO, C0_2, and H_2CO, the results of which are in generally good accord with corresponding measured values.", "date": "1980", "date_type": "published", "publication": "Journal de Chimie Physique et de Physico-Chimie Biologique, Molecular Ion Studies", "volume": "77", "number": "7-8", "publisher": "EDP Sciences", "pagerange": "589-598", "id_number": "CaltechAUTHORS:20151118-121132628", "issn": "0021-7689", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151118-121132628", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "US-Latin American Science Program" }, { "agency": "NSF" }, { "agency": "Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq)" }, { "agency": "Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo (FAPESP)" }, { "agency": "American Chemical Society Petroleum Research Fund" }, { "agency": "National Research Council" }, { "agency": "Department of Energy (DOE)", "grant_number": "W-7405-ENG-48" } ] }, "resource_type": "article", "pub_year": "1980", "author_list": "Langhoff, P. W.; Padial, N.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/dx24m-jzm96", "eprint_id": 32724, "eprint_status": "archive", "datestamp": "2023-08-19 12:44:02", "lastmod": "2023-10-18 16:01:05", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Fliflet-A-W", "name": { "family": "Fliflet", "given": "A. W." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "T. N." } } ] }, "title": "Cross sections for excitation of the B^3II_g, C^3II_u and E^3\u03a3_g^+ states of N_2 by low-energy electron impact in the\n distorted-wave approximation", "ispublished": "pub", "full_text_status": "restricted", "keywords": "Atomic and molecular physics", "note": "\u00a9 1979 The Institute of Physics. Received 15 February 1979. This work was performed under the auspices of the United States Department of Energy under contract No W-7405-ENG-48.\nWe acknowledge the support of the National Science Foundation under Grant No CHE75-05157, and support by an Institutional Grant from the United States Department of Energy EY-76-G-03-1305. Contribution No 5961. One of us (A WF) thanks Drs S Trajmar, D C Cartwright and A Chutjian for enlightening discussions of the experimental data.", "abstract": "Distorted-wave cross sections are reported for the excitation of the B^3II_g, C^3II_u and E^3\u03a3_g^+ states of N_2 by low-energy electron impact. We use a discrete-basis-set method to obtain the electron-molecule continuum wavefunctions. Differential and integrated cross sections are presented from near threshold up to 50 eV electron impact energy. Comparison is made with available experimental data and with other calculations.", "date": "1979-10-14", "date_type": "published", "publication": "Journal of Physics B: Atomic and Molecular Physics", "volume": "12", "number": "19", "publisher": "IOP", "pagerange": "3281-3293", "id_number": "CaltechAUTHORS:20120725-142532306", "issn": "0953-4075", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120725-142532306", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Department of Energy (DOE)", "grant_number": "W-7405-ENG-48" }, { "agency": "NSF", "grant_number": "CHE75-05157" }, { "agency": "Department of Energy (DOE) Institutional Grant", "grant_number": "EY-76-G-03-1305" } ] }, "other_numbering_system": { "items": [ { "id": "5961", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1088/0022-3700/12/19/013", "resource_type": "article", "pub_year": "1979", "author_list": "Fliflet, A. W.; McKoy, V.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/whaft-grw15", "eprint_id": 9214, "eprint_status": "archive", "datestamp": "2023-08-22 02:07:37", "lastmod": "2023-10-16 21:58:25", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Watson-D-K", "name": { "family": "Watson", "given": "Deborah K." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Discrete-basis-function approach to electron-molecule scattering", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91979 The American Physical Society. \n\nReceived 14 November 1978. \n\nThe authors would like to acknowledge helpful and stimulating discussions with Dr. Arne Fliflet, Dr. Thomas Rescigno, and Dr. Barry Schneider. One of us (D.K.W.) thanks Anthony Rappe for bringing Eq. (A3) to her attention. This work was supported by a grant from the NSF, and one of us (D.K.W.) acknowledges support by a NSF Postdoctoral Fellowship.", "abstract": "The authors discuss two discrete-basis-function approaches to the solution of the T-matrix equations for the scattering of electrons by atoms or molecules. Both methods, one of which is based on the Schwinger variational principle, have major advantages over the previously proposed T-matrix methods and do not require large-basis-set expansions. Results are reported for s- and p-wave scattering for helium.", "date": "1979-10-01", "date_type": "published", "publication": "Physical Review A", "volume": "20", "number": "4", "publisher": "Physical Review A", "pagerange": "1474-1483", "id_number": "CaltechAUTHORS:WATpra79", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:WATpra79", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.20.1474", "primary_object": { "basename": "WATpra79.pdf", "url": "https://authors.library.caltech.edu/records/whaft-grw15/files/WATpra79.pdf" }, "resource_type": "article", "pub_year": "1979", "author_list": "Watson, Deborah K. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/6pkmf-57m50", "eprint_id": 62170, "eprint_status": "archive", "datestamp": "2023-08-19 12:42:08", "lastmod": "2023-10-25 16:55:42", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "T. N." } }, { "id": "Gerwer-A", "name": { "family": "Gerwer", "given": "A." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "B. V." } }, { "id": "Langhoff-P-W", "name": { "family": "Langhoff", "given": "P. W." } } ] }, "title": "On \u03c0-shell photoionization in molecular nitrogen", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1979 Elsevier B.V. \n\nReceived 18 June 1979. \n\nWork performed under the auspices of the U-S-Department of Energy at Lawrence Livermore Laboratory under contract No-W-7405-Eng-48.", "abstract": "Static-exchange calculations of \u03c0-shell photoionization in molecular nitrogen yield a physically incorrect description of the 1\u03c0_u \u2192 k\u03c0_g partial-channel cross section; difficulties are attributed to spurious perturbations arising from the intense \u03c0 \u2192 \u03c0^* intravalence transition. A simple projection procedure is devised that retains the computational simplicity of the frozen-core approximation and gives cross sections in good accord with measured values.", "date": "1979-09-15", "date_type": "published", "publication": "Chemical Physics Letters", "volume": "66", "number": "1", "publisher": "Elsevier", "pagerange": "116-120", "id_number": "CaltechAUTHORS:20151117-122645391", "issn": "0009-2614", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151117-122645391", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Department of Energy (DOE)", "grant_number": "W-7405-Eng-48" } ] }, "doi": "10.1016/0009-2614(79)80380-2", "resource_type": "article", "pub_year": "1979", "author_list": "Rescigno, T. N.; Gerwer, A.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/cz065-8p290", "eprint_id": 5922, "eprint_status": "archive", "datestamp": "2023-08-22 02:04:09", "lastmod": "2023-10-16 19:58:42", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Levin-D-A", "name": { "family": "Levin", "given": "Deborah A." } }, { "id": "Fliflet-A-W", "name": { "family": "Fliflet", "given": "Arne W." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Low-energy rotational and vibrational-rotational excitation cross sections for H_2 by electron impact", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91979 The American Physical Society \n\nReceived 2 May 1978 \n\nThis research was supported by Grant No. CHE76-05157 from the National Science Foundation. \n\nArthur Amos Noyes Laboratory of Chemical Physics Contribution No. 5722.\n\nPublished - LEVpra78.pdf
", "abstract": "Results are presented for rotational and vibrational-rotational excitation of H2 by electron impact in the static-exchange approximation. We use the T-matrix discrete basis set method introduced by Rescigno, McCurdy, and McKoy. Our approach for vibrational excitation involves solving the fixed-nuclei scattering problem at several internuclear separations. We compare our results with the experimental data of Linder and Schmidt and with other calculated results.", "date": "1979-08", "date_type": "published", "publication": "Physical Review A", "volume": "20", "number": "2", "publisher": "American Physical Society", "pagerange": "491-498", "id_number": "CaltechAUTHORS:LEVpra78", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:LEVpra78", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE76-05157" } ] }, "other_numbering_system": { "items": [ { "id": "5722", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1103/PhysRevA.20.491", "primary_object": { "basename": "LEVpra78.pdf", "url": "https://authors.library.caltech.edu/records/cz065-8p290/files/LEVpra78.pdf" }, "resource_type": "article", "pub_year": "1979", "author_list": "Levin, Deborah A.; Fliflet, Arne W.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/fc2xw-se833", "eprint_id": 6743, "eprint_status": "archive", "datestamp": "2023-08-22 02:03:52", "lastmod": "2023-10-16 20:30:42", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Lucchese-R-R", "name": { "family": "Lucchese", "given": "Robert R." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Application of the Schwinger variational principle to electron scattering", "ispublished": "pub", "full_text_status": "public", "note": "Copyright \u00a9 Institute of Physics and IOP Publishing Limited 1979. \n\nReceived 10 April 1979 \n\nThis work was supported in part by the National Science Foundation under grant number CHE76-05 157, and by the National Resource for Computation in Chemistry under a grant from the National Science Foundation and the Basic Energy Sciences Division of the United States Department of Energy under Contract No W-7405-ENG-48. One of us (RRL) acknowledges the support of a National Science Foundation Fellowship. \n\nA. A. Noyes Laboratory of Chemical Physics, Contribution No 6000.", "abstract": "The authors present the results of the first rigorous application of the Schwinger variational principle to electron scattering with the inclusion of exchange. The results of this application to e-He scattering in the static-exchange approximation show that the Schwinger method provides accurate solutions of the scattering problem with small basis set expansions.", "date": "1979-07-28", "date_type": "published", "publication": "Journal of Physics B: Atomic and Molecular Physics", "volume": "12", "number": "14", "publisher": "IOP", "pagerange": "L421-L424", "id_number": "CaltechAUTHORS:LUCjpb79", "issn": "0022-3700", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:LUCjpb79", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1088/0022-3700/12/14/005", "primary_object": { "basename": "LUCjpb79.pdf", "url": "https://authors.library.caltech.edu/records/fc2xw-se833/files/LUCjpb79.pdf" }, "resource_type": "article", "pub_year": "1979", "author_list": "Lucchese, Robert R. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/qxqb0-74482", "eprint_id": 62192, "eprint_status": "archive", "datestamp": "2023-09-15 05:12:32", "lastmod": "2023-10-23 21:14:51", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Langhoff-P-W", "name": { "family": "Langhoff", "given": "P. W." } }, { "id": "Gerwer-A", "name": { "family": "Gerwer", "given": "A." } }, { "id": "Asaro-C", "name": { "family": "Asaro", "given": "C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "B. V." } } ] }, "title": "Photoionization in Molecular Oxygen", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1979 John Wiley & Sons, Inc. \n\nReceived April 16, 1979. \n\nThe authors thank C. E. Brion and M. J. Van der Wiel for kindly making the results of their experimental studies available prior to publication, and for helpful correspondence. They also thank R. L. Blake for permission to cite his experimental results prior to publication and A. U. Hazi for his help in clarifying the origins of the four l\u03c0_u cross sections. Acknowledgment is made to the National Science Foundation for support provided to B. Y .M., and to the Donors of the Petroleum Research Fund administered by the American Chemical Society, and to the National Research Council for providing support to P.W .L. The kind hospitality of J. O. Arnold and S. R. Langhoff of the NASA-Ames Research Center Computational Chemistry Group and of D. Bersbader of the Department of Aeronautics and Astronautics, Stanford University, to P.W.L. is also gratefully acknowledged.", "abstract": "Theoretical studies are reported of partial-channel photoionization cross sections in molecular oxygen employing the static exchange approximation and Stieltjes-Tchebycheff moment theory techniques. It is found to be particularly important in this prototypical open-shell case to specify the correct ionic parentages of the various multiplet photoionization states that arise in order to account for all the experimental features in the relatively complex photoelectron spectra, and to obtain corresponding partial-channel photoionization cross sections in good accord with measured values. Resonancelike structures in certain of the cross sections are attributed to contributions from diabatic valencelike states that appear in the appropriate photoionization continua, rather than in the corresponding discrete spectral intervals. These and other aspects of the photoionization spectrum in molecular oxygen are contrasted and compared with the results of previously reported studies in molecular nitrogen and carbon monoxide.", "date": "1979-03", "date_type": "published", "publication": "International Journal of Quantum Chemistry", "volume": "16", "number": "S13", "publisher": "Wiley", "pagerange": "645-657", "id_number": "CaltechAUTHORS:20151118-094259014", "issn": "0020-7608", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151118-094259014", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "American Chemical Society Petroleum Research Fund" }, { "agency": "National Research Council" } ] }, "doi": "10.1002/qua.560160861", "resource_type": "article", "pub_year": "1979", "author_list": "Langhoff, P. W.; Gerwer, A.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/2z92g-84f35", "eprint_id": 32845, "eprint_status": "archive", "datestamp": "2023-08-19 11:43:39", "lastmod": "2023-10-18 16:22:23", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Langhoff-P-W", "name": { "family": "Langhoff", "given": "P. W." } }, { "id": "Orel-A-E", "name": { "family": "Orel", "given": "A. E." } }, { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "T. N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "B. V." } } ] }, "title": "Photoabsorption in formaldehyde: Intensities and assignments in the discrete and continuous spectral intervals", "ispublished": "pub", "full_text_status": "public", "keywords": "FORMALDEHYDE, PHOTOIONIZATION, CROSS SECTIONS, ABSORPTION SPECTRA, HARTREE\u2212FOCK METHOD, EXCITATION", "note": "\u00a9 1978 American Institute of Physics. Received 13 June 1978. Online Publication Date: 11 August 2008. This work was performed under the auspices of the U. S. Department of Energy under Contract No. W-7405-Eng-48. One of us (B. V. M.) acknowledges the support provided by a grant from the National Science Foundation and another (P. W. L.) acknowledges the support provided by a grant from the Donors of the Petroleum Research Fund, administered by the\nAmerican Chemical Society.\n\nPublished - LANjcp78.pdf
", "abstract": "Theoretical investigations of total and partial\u2010channel photoabsorption cross sections in molecular formaldehyde are reported employing the Stieltjes\u2013Tchebycheff (S\u2013T) technique and separated\u2010channel static\u2010exchange (IVO) calculations. Vertical one\u2010electron dipole spectra for the 2b_2(n), 1b_1(\u03c0), 5a_1(\u03c3), 1b_2, and 4a_1 canonical molecular orbitals are obtained using Hartree\u2013Fock frozen\u2010core functions and large basis sets of compact and diffuse normalizable Gaussians to describe the photoexcited and ejected electrons. The calculated discrete excitation spectra provide reliable zeroth\u2010order approximations to both valence and Rydberg transitions, and, in particular, the 2b_2(n) \u2192nsa_1, npa_1, npb_2, and nda_2 IVO spectra are in excellent accord with recent experimental assignments and available intensity measurements. Convergent (S\u2013T) photoionization cross sections in the static\u2010exchange (IVO) approximation are obtained for the 15 individual partial channels associated with ionization of the five occupied molecular orbitals considered. Resonance features in many of the individual\u2010channel photoionization cross sections are attributed to contributions from valencelike a_1\u03c3^\u2217 (CO), a_1\u03c3^\u2217 (CH), and b_2\u03c3^\u2217 (CH)/\u03c0_y^\u2217 (CO) molecular orbitals that appear in the photoionization continua, rather than in the corresponding one\u2010electron discrete spectral intervals. The vertical electronic cross sections for ^1A_1\u2192^1B_1, ^1B_2, and ^1A_1 excitations are in generally good accord with previously reported CI (S\u2013T) predictions of continuum orbital assignments and intensities, although some discrepancies due to basis\u2010set differences are present in the ^1B_1 and ^1B_2 components, and larger discrepancies apparently due to channel coupling are present in the ^1A_1\u2192^1A_1 cross section. Partial\u2010channel vertical electronic cross sections for the production of the five lowest parent\u2010ion electronic states are found to be in general agreement with the results of very recent synchrotron\u2010radiation photoelectron branching\u2010ratio measurements in the 20 to 30 eV excitation energy interval. Most important in this connection is the tentative verification of the predicted orderings in intensities of the partial\u2010 channel cross sections, providing support for the presence of a strong ka_1\u03c3^\u2217 (CO) resonance in the (5a_1^(\u22121))^2A_1 channel. Finally, the total vertical electronic cross sections for absorption and ionization are in general accord with photoabsorption measurements, photoionization\u2013mass\u2013spectrometric studies, and the previously reported CI (S\u2013T) calculations. Although further refined calculations including vibrational degrees of freedom and autoionization line shapes are required for a more precise quantitative comparison between theory and experiment, the present study should provide a reliable zeroth\u2010order account of discrete and continuum electronic dipole excitations in molecular formaldehyde.", "date": "1978-11-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "69", "number": "10", "publisher": "American Institute of Physics", "pagerange": "4689-4705", "id_number": "CaltechAUTHORS:20120801-134420974", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120801-134420974", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Department of Energy (DOE)", "grant_number": "W-7405-Eng-48" }, { "agency": "NSF" }, { "agency": "American Chemical Society Petroleum Research Fund" } ] }, "doi": "10.1063/1.436422", "primary_object": { "basename": "LANjcp78.pdf", "url": "https://authors.library.caltech.edu/records/2z92g-84f35/files/LANjcp78.pdf" }, "resource_type": "article", "pub_year": "1978", "author_list": "Langhoff, P. W.; Orel, A. E.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/bj76j-nyp27", "eprint_id": 5420, "eprint_status": "archive", "datestamp": "2023-08-22 01:52:59", "lastmod": "2023-10-16 19:12:41", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Fliflet-A-W", "name": { "family": "Fliflet", "given": "Arne W." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Discrete-basis-set method for electron-molecule continuum wave functions", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91978 The American Physical Society. \n\nReceived 20 March 1978. \n\nThis research was supported by Grant No. CHE76-05167 from the National Science Foundation. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 5754.", "abstract": "We present a method for calculating the continuum wave function in electron-molecule scattering for an N\u00d7N discrete-basis-set representation of the potential. The method is based on the T-matrix method introduced by Rescigno, McCurdy, and McKoy. In this work, the wave function is used in a prescription for the variationally corrected partial-wave K matrix analogous to Kohn's variational formula for the scattering amplitude in three dimensions. Results presented for e--H2 scattering in the static-exchange approximation are in good agreement with other accurate calculations.", "date": "1978-11-01", "date_type": "published", "publication": "Physical Review A", "volume": "18", "number": "5", "publisher": "Physical Review A", "pagerange": "2107-2114", "id_number": "CaltechAUTHORS:FLIpra78b", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:FLIpra78b", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.18.2107", "primary_object": { "basename": "FLIpra78b.pdf", "url": "https://authors.library.caltech.edu/records/bj76j-nyp27/files/FLIpra78b.pdf" }, "resource_type": "article", "pub_year": "1978", "author_list": "Fliflet, Arne W. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/8q2ff-tfn03", "eprint_id": 11414, "eprint_status": "archive", "datestamp": "2023-08-22 01:51:52", "lastmod": "2023-10-16 23:46:45", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Padial-N", "name": { "family": "Padial", "given": "N." } }, { "id": "Csanak-G", "name": { "family": "Csanak", "given": "G." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "B. V." } }, { "id": "Langhoff-P-W", "name": { "family": "Langhoff", "given": "P. W." } } ] }, "title": "Photoabsorption in carbon monoxide: Stieltjes\u2013Tchebycheff calculations in the separated-channel static-exchange approximation", "ispublished": "pub", "full_text_status": "public", "note": "Copyright \u00a9 1978 American Institute of Physics. \n\nReceived 13 March 1978. \n\nThe authors gratefully acknowledge the financial support of the US-Latin American Science Program, NSF(OIP)-CNPq (Brazil), of the FAPESP (Sao Paulo, Brazil), of the BID, and of the Donors of the Petroleum Research Fund, administered by the American Chemical Society. They also thank Professor Sergio Porto for his support of the cooperative project, Professor J.E. Ripper for making BID support available, Professor Nelson Machado for efficient operation of the Computing Center, Universidade Estadual de Campinas, where the calculations were performed, and Guillermo Barrera, Dante Ming Valent, and Marisa de Souza for computational assistance. \n\nSupported in part by the U.S.-Latin American Cooperative Science Program, NSF(OIP)-CNPq (Brazil), and by the Donors of the Petroleum Research Fund, administered by the American Chemical Society.\n\nPublished - PADjcp78.pdf
", "abstract": "Theoretical investigations of total and partial-channel photoabsorption cross sections in carbon monoxide are reported employing the Stieltjes\u2013Tchebycheff (S\u2013T) technique and separated-channel static-exchange calculations. Pseudospectra of discrete transition frequencies and oscillator strengths appropriate for individual excitations of each of the six occupied molecular orbitals are constructed using Hartree\u2013Fock core functions and normalizable Gaussian orbitals to describe the photoexcited and ejected electrons. Use of relatively large basis sets of compact and diffuse functions insures the presence of appropriate discrete Rydberg states in the calculations and provides sufficiently dense pseudospectra for the determination of convergent photoionization cross sections from the S\u2013T technique. The calculated discrete vertical electronic excitation spectra are in very good agreement with measured band positions and intensities, and the partial-channel photoionization cross sections are in correspondingly good accord with recent electron\u2013electron (e,2e) coincidence, synchrotron-radiation, and line-source branching-ratio measurements. Predicted resonance features in the X, B, O2s\u22121, and carbon K-shell channels are in particularly good agreement with the positions and intensities in the measured cross sections. A modest discrepancy between experiment and theory in the A-channel cross section is tentatively attributed to channel-coupling mechanisms associated with opening of the 1pi shell. The total vertical electronic S\u2013T photoionization cross section for parent-ion production is in excellent agreement with recent electron\u2013ion coincidence measurements. Comparisons are made between ionization processes in carbon monoxide and in the previously studied nitrogen molecule, and similarities and differences in the respective cross sections are clarified in terms of conventional molecular-orbital theory.", "date": "1978-10-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "69", "number": "7", "publisher": "American Institute of Physics", "pagerange": "2992-3004", "id_number": "CaltechAUTHORS:PADjcp78", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:PADjcp78", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "U.S.-Latin American Sciences Program" }, { "agency": "Petroleum Research Fund" } ] }, "doi": "10.1063/1.437017", "primary_object": { "basename": "PADjcp78.pdf", "url": "https://authors.library.caltech.edu/records/8q2ff-tfn03/files/PADjcp78.pdf" }, "resource_type": "article", "pub_year": "1978", "author_list": "Padial, N.; Csanak, G.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/nzqq6-5hz85", "eprint_id": 6975, "eprint_status": "archive", "datestamp": "2023-08-22 01:50:14", "lastmod": "2023-10-16 20:38:25", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Fliflet-A-W", "name": { "family": "Fliflet", "given": "Arne W." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Variationally corrected discrete-basis-set calculation for electron-molecule scattering in the static-exchange approximation", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91978 The American Physical Society. \n\nReceived 26 July 1977. \n\nWe thank D.A. Levin and M. Ma for helpful discussions. We thank Professor W.A. Goddard III, Professor H.P. Kelly, Dr. R.L. Chase, and G.R. Daum for the use of their computer programs in this calculation. This work was supported by a grant from the National Science Foundation.", "abstract": "We present a method for including a variational correction in the discrete-basis-set method for electron-molecule scattering introduced by Rescigno, McCurdy, and McKoy. Our prescription for variationally corrected partial-wave K-matrix elements is based on Kohn's formula for the variationally stable scattering amplitude in three dimensions. The method is applied to e--H2 scattering in the static-exchange approximation, and the effect of choosing different trial basis sets is shown. Our results are in good agreement with the results of other accurate calculations.", "date": "1978-09-01", "date_type": "published", "publication": "Physical Review A", "volume": "18", "number": "3", "publisher": "Physical Review A", "pagerange": "1048-1054", "id_number": "CaltechAUTHORS:FLIpra78c", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:FLIpra78c", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.18.1048", "primary_object": { "basename": "FLIpra78c.pdf", "url": "https://authors.library.caltech.edu/records/nzqq6-5hz85/files/FLIpra78c.pdf" }, "resource_type": "article", "pub_year": "1978", "author_list": "Fliflet, Arne W. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/3easg-2q148", "eprint_id": 11310, "eprint_status": "archive", "datestamp": "2023-08-22 01:40:58", "lastmod": "2023-10-16 23:42:42", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "T. N." } }, { "id": "Bender-Charles-F", "name": { "family": "Bender", "given": "C. F." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "B. V." } }, { "id": "Langhoff-P-W", "name": { "family": "Langhoff", "given": "P. W." } } ] }, "title": "Photoabsorption in molecular nitrogen: A moment analysis of discrete-basis-set calculations in the static-exchange approximation", "ispublished": "pub", "full_text_status": "public", "keywords": "NITROGEN, CROSS SECTIONS, PHOTOIONIZATION, PHOTON\u2013MOLECULE COLLISIONS, ABSORPTION, HILBERT SPACE", "note": "Copyright \u00a9 1978 American Institute of Physics. \n\nReceived 3 October 1977. \n\nThe authors acknowledge helpful discussions and correspondence with R. A. Bonham, C. E. Brion, D. C. Cartwright, D. E. Eastman, T. Gustafson, A. U. Hazi, Y.-K. Kim, E. W. Plummer, M. J. van del' Wiel, and N. Winter. We also thank W. P. Reinhardt and the JILA Fellows for their kind hospitality to PWL, C. T. Corcoran for computational assistance, and R. H. Garstang and G. B. Ellison for bringing the review of Lofthus and Krupenie to our attention. Acknowledgment is made to the Donors of the Petroleum Research Fund, administered by the American Chemical Society for partial support of these studies. \n\nThis work was performed under the auspices of the U.S. Energy Research and Development Administration under contract No. W-7405-Eng-48. \n\n[B.V.M. was] supported by a grant from the National Science Foundation. \n\n[P.W.L. was a] JILA Visting Fellow, 1976. Supported in part by the Donors of the Petroleum Research Fund, administered by the American Chemical Society.\n\nPublished - RESjcp78.pdf
", "abstract": "Theoretical investigations of photoexcitation and ionization cross sections in molecular nitrogen are reported employing the recently devised Stieltjes\u2013Tchebycheff moment-theory technique in the static-exchange approximation. The coupled-channel equations for photoabsorption are separated approximately by identifying the important physically distinct excitation processes associated with formation of the three lowest electronic states of the parent molecular ion. Approximate Rydberg series and pseudospectra of transition frequencies and oscillator strengths are constructed for the seven individual channel components identified using Hartree\u2013Fock ionic core functions and normalizable Gaussian orbitals to describe the photoexcited and ejected electrons. Detailed comparisons of the theoretically determined discrete excitation series with available spectral data indicate general accord between the calculated and observed excitation frequencies and oscillator strengths, although there are some discrepancies and certain Rydberg series have apparently not yet been identified in the measured spectra. The total Stieltjes\u2013Tchebycheff vertical photoionization cross section obtained from the discrete pseudospectra is in excellent agreement with recent electron\u2013ion coincidence measurement of the cross section for parent\u2013ion production from threshold to 50 eV excitation energy. Similarly, the calculated vertical partial cross sections for the production of the three lowest electronic states in the parent molecular ion are in excellent accord with the results of recent electron\u2013electron coincidence and synchrotron\u2013radiation branching ratio measurements. The origins of particularly intense resonancelike features in the discrete and continuum portions of the photoabsorption cross sections are discussed in terms of excitations into valencelike molecular orbitals. Small discrepancies between theory and experiment are attributed to specific autoionization processes and channel couplings not included in the calculations. In contrast to previously reported model or local potential studies, the present results employ the full nonlocal and nonspherical molecular Fock potential in ab initio photoabsorption calculations. The excellent agreement obtained between theory and experiment in molecular nitrogen suggests that highly reliable photoabsorption cross sections for diatomic molecules can be obtained from Hilbert space calculations and the Stieltjes\u2013Tchebycheff method in the static-exchange approximation under appropriate conditions.", "date": "1978-02-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "68", "number": "3", "publisher": "American Institute of Physics", "pagerange": "970-982", "id_number": "CaltechAUTHORS:RESjcp78", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:RESjcp78", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Energy Research and Development Administration", "grant_number": "W-7405-Eng-48" }, { "agency": "NSF" }, { "agency": "American Chemical Society Petroleum Research Fund" } ] }, "doi": "10.1063/1.435836", "primary_object": { "basename": "RESjcp78.pdf", "url": "https://authors.library.caltech.edu/records/3easg-2q148/files/RESjcp78.pdf" }, "resource_type": "article", "pub_year": "1978", "author_list": "Rescigno, T. N.; Bender, C. F.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/npqk9-jfv84", "eprint_id": 8241, "eprint_status": "archive", "datestamp": "2023-08-22 01:39:54", "lastmod": "2023-10-16 21:10:24", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "T. N." } }, { "id": "Bender-Charles-F", "name": { "family": "Bender", "given": "C. F." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "B. V." } } ] }, "title": "Study of the photodetachment cross section of F-", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1978 The American Physical Society. \n\nReceived 6 July 1977. \n\nThis work was performed under the auspices of the U.S. Energy Research and Development Administration under Contract No. W-7405-Eng-48. One of us (B.V.M.) also acknowledges support provided by a grant from the NSF.\n\nPublished - RESpra78.pdf
", "abstract": "The photodetachment cross section of F- is calculated using the method of Stieltjes imaging. This technique constructs the photodetachment cross section from the finite number of transition energies and oscillator strengths obtained in a calculation employing discrete basis functions only. The cross sections are obtained at various levels of approximation which assess the importance of the coupling between channel components and of correlation effects. These effects are not found to play an important role in the determination of absorption cross sections by the Stieltjes-imaging method for the particular case under study. The calculated cross sections agree quite well with the measured cross sections.", "date": "1978-02", "date_type": "published", "publication": "Physical Review A", "volume": "17", "number": "2", "publisher": "American Physical Society", "pagerange": "645-649", "id_number": "CaltechAUTHORS:RESpra78", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:RESpra78", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Energy Research and Development Administration", "grant_number": "W-7405-Eng-48" }, { "agency": "NSF" } ] }, "doi": "10.1103/PhysRevA.17.645", "primary_object": { "basename": "RESpra78.pdf", "url": "https://authors.library.caltech.edu/records/npqk9-jfv84/files/RESpra78.pdf" }, "resource_type": "article", "pub_year": "1978", "author_list": "Rescigno, T. N.; Bender, C. F.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/x2dcj-11p09", "eprint_id": 9859, "eprint_status": "archive", "datestamp": "2023-08-22 01:39:44", "lastmod": "2023-10-16 22:31:53", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Csanak-G", "name": { "family": "Csanak", "given": "Gy" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "A time-dependent first-order Bethe-Goldstone theory", "ispublished": "pub", "full_text_status": "public", "note": "Copyright \u00a9 Institute of Physics and IOP Publishing Limited 1978. \n\nReceived 31 May 1977, in final form 15 August 1977. \n\nThe financial support of the Conselho Nacional de Pesquisas (Brad) and of the National Science Foundation (USA) is gratefully acknowledged. The authors also want to acknowledge the interest and continuing support of Professor Sergio Porto in this research. \n\nWork supported by the NSF(OIP)-CNPq (Brasil) Cooperative Science Program. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No 5583.", "abstract": "The time-dependent first-order Bethe-Goldstone theory is defined by using the Hartree-Fock approximation in the Bethe-Goldstone equation with the external field fully coupled in. Starting from this equation and using the Gell-Mann and Low projection technique various amplitude equations are obtained. Finally an equation is obtained in differential form for the excited-state pair amplitude. This can be used to calculate transition moments between the ground and excited states of atomic or molecular systems which incorporate short-range correlation effects.", "date": "1978-01-28", "date_type": "published", "publication": "Journal of Physics B: Atomic and Molecular Physics", "volume": "11", "number": "2", "publisher": "IOP", "pagerange": "209-215", "id_number": "CaltechAUTHORS:CSAjpb78", "issn": "0022-3700", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:CSAjpb78", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1088/0022-3700/11/2/006", "primary_object": { "basename": "CSAjpb78.pdf", "url": "https://authors.library.caltech.edu/records/x2dcj-11p09/files/CSAjpb78.pdf" }, "resource_type": "article", "pub_year": "1978", "author_list": "Csanak, Gy and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/mhygb-8tn71", "eprint_id": 5419, "eprint_status": "archive", "datestamp": "2023-08-22 01:38:56", "lastmod": "2023-10-16 19:12:38", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Fliflet-A-W", "name": { "family": "Fliflet", "given": "A. W." } }, { "id": "Levin-D-A", "name": { "family": "Levin", "given": "D. A." } }, { "id": "Ma-M", "name": { "family": "Ma", "given": "M." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Discrete-basis-set calculation for e-N2 scattering cross sections in the static-exchange approximation", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91978 The American Physical Society. \n\nReceived 24 January 1977; revised 22 April 1977. \n\nWe thank Dr. T. N. Rescigno for many helpful discussions during the course of this work. We also thank Dr. N. S. Ostlund for helpful correspondence and for sending us his results for p-type Gaussian matrix elements of the free-particle Green's function prior to publication. One of us (A.W.F.) thanks Dr. A. Temkin for an enlightening discussion regarding the single center expansion for the scattering amplitude. We thank Professor W. A. Goddard III for making his molecular bound-state computer codes available and B. Olafson for help with these programs.", "abstract": "Calculations are reported for low-energy e-N2 scattering cross sections in the static-exchange approximation. Our approach involves solving the Lippman-Schwinger equation for the transition operator in a subspace of Gaussian functions. A new feature of the method is the analytical evaluation of matrix elements of the free-particle Green's function. Another development is the use of an analytical transformation to obtain single-center expansion coefficients for the scattering amplitude from our multicenter discrete-basis-set representation of the T matrix. We present results for the total elastic and rotational excitation cross sections, and the momentum-transfer cross section, for incident electron energies from 0.5 to 10 eV. Comparison is made with other theoretical results and experimental data.", "date": "1978-01-01", "date_type": "published", "publication": "Physical Review A", "volume": "17", "number": "1", "publisher": "Physical Review A", "pagerange": "160-169", "id_number": "CaltechAUTHORS:FLIpra78a", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:FLIpra78a", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.17.160", "primary_object": { "basename": "FLIpra78a.pdf", "url": "https://authors.library.caltech.edu/records/mhygb-8tn71/files/FLIpra78a.pdf" }, "resource_type": "article", "pub_year": "1978", "author_list": "Fliflet, A. W.; Levin, D. A.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/fkkp8-h5090", "eprint_id": 61683, "eprint_status": "archive", "datestamp": "2023-08-19 10:52:11", "lastmod": "2023-10-25 15:39:29", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Yeager-D-L", "name": { "family": "Yeager", "given": "Danny L." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Transition moments between excited electronic states of N_2", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1977 American Institute of Physics. \n\n(Received 29 October 1976) \n\nSupported by a grant from the National Science Foundation.\n\nPublished - 1.435204.pdf
", "abstract": "We report the transition moments between the excited states of molecular nitrogen including their dependence on internuclear distance. These moments are calculated using the equations of motion method and can be obtained with only a slight increase in the effort needed to obtain the ground to excited state transition moments. The transition moments along with reliable vibrational wavefunctions should be useful in the analysis of observed band intensities of N_2.", "date": "1977-09-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "67", "number": "6", "publisher": "American Institute of Physics", "pagerange": "2473-2477", "id_number": "CaltechAUTHORS:20151028-114742085", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114742085", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" } ] }, "other_numbering_system": { "items": [ { "id": "5059", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.435204", "primary_object": { "basename": "1.435204.pdf", "url": "https://authors.library.caltech.edu/records/fkkp8-h5090/files/1.435204.pdf" }, "resource_type": "article", "pub_year": "1977", "author_list": "Yeager, Danny L. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/hdys7-w7577", "eprint_id": 32750, "eprint_status": "archive", "datestamp": "2023-08-22 01:33:17", "lastmod": "2023-10-18 16:02:33", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Bender-Charles-F", "name": { "family": "Bender", "given": "C. F." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Davidson-E-R", "name": { "family": "Davidson", "given": "Ernest R." } } ] }, "title": "An SCF-stabilization approach to excited states embedded\n in the continuum", "ispublished": "pub", "full_text_status": "public", "keywords": "self\u2212consistent field; ethylene; excited states; oscillator strengths; electronic structure", "note": "\u00a9 1977 American Institute of Physics.\nThis work was performed under the auspices of the U.S. Energy Research and Development Administration under contract No. W-7405-Eng-48.\nContribution No. 5455.\n\nPublished - BENjcp77.pdf
", "abstract": "By using SCF and stabilization\u2010like procedures, we have located a (\u03c0, \u03c0*) singlet resonance\u2010like state in ethylene at 10.21 eV. This state is embedded in the ionization continuum and carries an oscillator strength of 0.46 and is probably the analog to the spectroscopic V state in Hartree\u2013Fock theory. Implications of these results for other systems are discussed.", "date": "1977-09-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "67", "number": "5", "publisher": "American Institute of Physics", "pagerange": "2178-2180", "id_number": "CaltechAUTHORS:20120726-122418094", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120726-122418094", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Energy Research and Development Administration", "grant_number": "W-7405-Eng-48" } ] }, "other_numbering_system": { "items": [ { "id": "5455", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.435104", "primary_object": { "basename": "BENjcp77.pdf", "url": "https://authors.library.caltech.edu/records/hdys7-w7577/files/BENjcp77.pdf" }, "resource_type": "article", "pub_year": "1977", "author_list": "Bender, C. F.; McKoy, Vincent; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/j0k04-f9j02", "eprint_id": 5923, "eprint_status": "archive", "datestamp": "2023-08-22 01:30:15", "lastmod": "2023-10-16 19:58:44", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Levin-D-A", "name": { "family": "Levin", "given": "Deborah A." } }, { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "Thomas N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Discrete-basis-set approach to the minimum-variance method in electron scattering", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91977 The American Physical Society \n\nReceived 3 May 1976; revised 12 November 1976 \n\nWe want to thank Larry Yaffe and Dr. C. William McCurdy, Jr., for helpful discussions in the early stages of this work. We also thank Dr. Andrew Hazi for extensive clarification of the contents of Ref. 16. \n\nSupported by a grant from the National Science Foundation. \n\nThis work [T.N.R.] was performed under the auspices of the U.S. Energy Research and Development Administration under Contract No. W-7405-ENG-48.", "abstract": "We show that the minimization of the variance integral provides a method for the determination of scattering wave functions which uses discrete basis functions exclusively. By using a separable representation of the scattering potential only one new class of matrix elements appears in the evaluation of the variance integral which is not already required in the diagonalization of the Hamiltonian. The choice of Gaussian basis functions for the expansion of the scattering wave function should make the method particularly applicable to electron-molecule scattering. Some advantages and limitations of the method are discussed.", "date": "1977-07-01", "date_type": "published", "publication": "Physical Review A", "volume": "16", "number": "1", "publisher": "Physical Review A", "pagerange": "157-162", "id_number": "CaltechAUTHORS:LEVpra77", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:LEVpra77", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.16.157", "primary_object": { "basename": "LEVpra77.pdf", "url": "https://authors.library.caltech.edu/records/j0k04-f9j02/files/LEVpra77.pdf" }, "resource_type": "article", "pub_year": "1977", "author_list": "Levin, Deborah A.; Rescigno, Thomas N.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/3jstg-kfd30", "eprint_id": 62159, "eprint_status": "archive", "datestamp": "2023-08-19 10:29:03", "lastmod": "2023-10-25 16:54:54", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Herman-M-F", "name": { "family": "Herman", "given": "Michael F." } }, { "id": "Yeager-D-L", "name": { "family": "Yeager", "given": "Danny L." } }, { "id": "Freed-K-F", "name": { "family": "Freed", "given": "Karl F." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Critical analysis of equations-of-motion\u2014Green's function method: Ionization potentials of N_2", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 \u00a9 1977 Published by Elsevier B.V. \n\nReceived 9 November 1976. \n\nThis research is supported, in part, by NSF Grants CHE76-01549 and CHE72-05038. It has benefitted from MRL (NSF) support at the University of Chicago. M.F.H. is grateful for NSF Graduate, McCormick, and James Franck Fellowships and K.F.F. acknowledges the support of a Teacher-Scholar grant from the Camille and Henry Dreyfus Foundation. We would like to thank Walter C. Emler and Arnold C. Wahl for giving us their configuration interaction results prior to publication; George Purvis for providing us with his third order propagator results; and Jack Simons for giving us his corrected N_2 ^2\u03a0_u ionization potential. In addition, we are indebted to A.C. Wahl for generously letting us use his BISON integrals package and for providing physical facilities for us at Argonne National Laboratory.", "abstract": "The X ^2\u03a3^+_g, B ^2\u03a3^+_u and A ^2\u03a0_u ionization potentials of N_2 are evaluated with the equations-of-motion (EOM)\u2014Green's function method using four different basis sets and various forms of symmetrization. The importance of the inclusion of polarization functions is demonstrated as well as the necessity for having a basis which strikes a balance between those optimal for the neutral and ion states. With our best basis the calculated ionization potentials are within 0.35 eV of experimental values, and the results are of comparable accuracy to those obtained by Ermler with the same basis in a configuration interaction calculation with all singles and doubles with respect to the principal configuration for both the neutral and ion states.", "date": "1977-02-15", "date_type": "published", "publication": "Chemical Physics Letters", "volume": "46", "number": "1", "publisher": "Elsevier", "pagerange": "1-7", "id_number": "CaltechAUTHORS:20151117-105211508", "issn": "0009-2614", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151117-105211508", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "CHE76-01549" }, { "agency": "NSF", "grant_number": "CHE72-05038" }, { "agency": "NSF Graduate Research Fellowship" }, { "agency": "Camille and Henry Dreyfus Foundation" }, { "agency": "McCormick Fewllowship" }, { "agency": "James Franck Fellowship" } ] }, "other_numbering_system": { "items": [ { "id": "5458", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1016/0009-2614(77)85152-X", "resource_type": "article", "pub_year": "1977", "author_list": "Herman, Michael F.; Yeager, Danny L.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/6wrf9-rwc02", "eprint_id": 62169, "eprint_status": "archive", "datestamp": "2023-08-19 10:26:48", "lastmod": "2023-10-25 16:55:37", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "T. N." } }, { "id": "Bender-Charles-F", "name": { "family": "Bender", "given": "C. F." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "B. V." } } ] }, "title": "The equations-of-motion method for F_2: Transition energies, oscillator strengths and born cross sections", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1977 Elsevier. \n\nReceived 19 July 1976. \n\nThis work was performed under the auspices of the U.S. Energy Research and Development Administration under contract No. W-7405-Eng-48. Supported by a grant from the National Science Foundation.", "abstract": "The equations-of-motion method has been used to study various electronic states of F_2. The transition energies have been found in both the random phase approximation (RPA) and higher random approximation (HRPA) using single particle\u2014hole components in the excitation operators. We have also computed generalized oscillator strengths (Born cross sections) for the scattering of high energy electrons by F_2.", "date": "1977-01-15", "date_type": "published", "publication": "Chemical Physics Letters", "volume": "45", "number": "2", "publisher": "Elsevier", "pagerange": "307-310", "id_number": "CaltechAUTHORS:20151117-122645128", "issn": "0009-2614", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151117-122645128", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Energy Research and Development Administration", "grant_number": "W-7405-Eng-48" }, { "agency": "NSF" } ] }, "doi": "10.1016/0009-2614(77)80275-3", "resource_type": "article", "pub_year": "1977", "author_list": "Rescigno, T. N.; Bender, C. F.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/sxtfq-hwv59", "eprint_id": 62215, "eprint_status": "archive", "datestamp": "2023-08-19 10:22:30", "lastmod": "2024-01-13 16:28:13", "type": "book_section", "metadata_visibility": "show", "creators": { "items": [ { "id": "McCurdy-C-W-Jr", "name": { "family": "McCurdy", "given": "Clyde W., Jr." } }, { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "Thomas N." } }, { "id": "Yeager-D-L", "name": { "family": "Yeager", "given": "Danny L." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "The Equations of Motion Method: An Approach to the Dynamical Properties of Atoms and Molecules", "ispublished": "unpub", "full_text_status": "restricted", "note": "\u00a9 1977 Springer.", "abstract": "This chapter is concerned with the equations of motion method as a many-body approach to the dynamical properties of atoms and molecules. In a wide range of spectroscopic experiments one is primarily concerned with just dynamical properties. These dynamical properties include excitation energies and oscillator strengths in optical spectroscopy, the dynamic or frequency-dependent polarizability in light scattering studies, photoionization cross sections, and elastic and inelastic electron scattering cross sections. These experiments probe the response of an atom or molecule to some external perturbation. If one is concerned with these properties one should develop a formalism which aims directly at these properties. Of course this idea is not novel. For example, one might try to calculate the appropriate Green's functions whose poles, and residues at these poles, are directly the excitation energies and transitions densities, respectively. One could also attempt to solve the time-dependent Schr\u00f6dinger equation directly, e.g., in the time-dependent Hartree\u2014Fock approximation. The approach to these dynamical properties of atoms and molecules which we will discuss is based on the equations of motion formalism as suggested by Rowe.(1) This is a very practical formalism based on the equations of motion for excitation operators defined as operators that convert one stationary state of a system into another state.", "date": "1977", "date_type": "published", "publisher": "Springer", "pagerange": "339-386", "id_number": "CaltechAUTHORS:20151119-070052370", "isbn": "978-1-4757-0889-9", "book_title": "Methods of Electronic Structure Theory", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151119-070052370", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "contributors": { "items": [ { "id": "Schaefer-H-F-III", "name": { "family": "Schaefer", "given": "Henry F., III" } } ] }, "doi": "10.1007/978-1-4757-0887-5_9", "resource_type": "book_section", "pub_year": "1977", "author_list": "McCurdy, Clyde W., Jr.; Rescigno, Thomas N.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/c076n-vz711", "eprint_id": 11307, "eprint_status": "archive", "datestamp": "2023-08-22 01:12:10", "lastmod": "2023-10-16 23:42:35", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "T. N." } }, { "id": "Bender-Charles-F", "name": { "family": "Bender", "given": "C. F." } }, { "id": "McCurdy-C-W-Jr", "name": { "family": "McCurdy", "given": "C. W." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Cross sections for the elastic scattering of low-energy electrons by molecular fluorine: an approximate theoretical treatment using discrete basis functions", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 Institute of Physics and IOP Publishing Limited 1976. \n\nReceived 12 January 1976, in final form 1 April 1976. \n\nThis work was performed under the auspices of the US Energy Research and Development Administration under contract No W-7405-ENG-48. \n\nSupported by a grant from the National Science Foundation.\n\nPublished - RESjpb76.pdf
", "abstract": "Phaseshifts and total cross sections for the elastic scattering of low-energy (0-13.6 eV) electrons by molecular fluorine are presented. The phaseshifts are obtained by an approximate technique based on the weak asymptotic coupling of orbital angular momenta and are calculated solely from the results of a discrete basis set diagonalization of the molecular Hamiltonian. Correlation and polarization effects are not treated. The elastic cross section is dominated by a Sigma u+ shape resonance at about 2.2 eV in the static-exchange model.", "date": "1976-08-21", "date_type": "published", "publication": "Journal of Physics B: Atomic and Molecular Physics", "volume": "9", "number": "12", "publisher": "IOP", "pagerange": "2141-2146", "id_number": "CaltechAUTHORS:RESjpb76", "issn": "0022-3700", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:RESjpb76", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Energy Research and Development Administration", "grant_number": "W-7405-Eng-48" }, { "agency": "NSF", "grant_number": "ACI-1053575" } ] }, "doi": "10.1088/0022-3700/9/12/026", "primary_object": { "basename": "RESjpb76.pdf", "url": "https://authors.library.caltech.edu/records/c076n-vz711/files/RESjpb76.pdf" }, "resource_type": "article", "pub_year": "1976", "author_list": "Rescigno, T. N.; Bender, C. F.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/w6y68-30w71", "eprint_id": 1701, "eprint_status": "archive", "datestamp": "2023-08-22 01:06:45", "lastmod": "2023-10-13 22:57:20", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "McCurdy-C-W-Jr", "name": { "family": "McCurdy", "given": "C. W., Jr." } }, { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "T. N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "A simple method for evaluating low-energy electron-molecule scattering cross sections using discrete basis functions", "ispublished": "pub", "full_text_status": "public", "note": "Copyright \u00a9 Institute of Physics and IOP Publishing Limited 1976. \n\nReceived 27 August 1975, in final form 10 October 1975. Print publication: Issue 4 (11 March 1976). \n\nSupported by a grant from the National Science Foundation. Arthur Amos Noyes Laboratorq of Chemical Physics Contribution No 5161.", "abstract": "We present a simple, approximate method for calculating low-energy electron-molecule scattering cross sections using only the results of a basis set diagonalization of the molecular Hamiltonian. The method is based on the approximate conservation of orbital angular momentum in collisions between slow electrons and molecules lacking a permanent dipole moment (low l spoiling). Results are presented for e--H2, and e--N2, in the static-exchange approximation.", "date": "1976-03-11", "date_type": "published", "publication": "Journal of Physics B: Atomic and Molecular Physics", "volume": "9", "number": "4", "publisher": "IOP", "pagerange": "691-698", "id_number": "CaltechAUTHORS:MCCjpb76", "issn": "0022-3700", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:MCCjpb76", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1088/0022-3700/9/4/018", "primary_object": { "basename": "MCCjpb76.pdf", "url": "https://authors.library.caltech.edu/records/w6y68-30w71/files/MCCjpb76.pdf" }, "resource_type": "article", "pub_year": "1976", "author_list": "McCurdy, C. W., Jr.; Rescigno, T. N.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/z4ay2-51805", "eprint_id": 11309, "eprint_status": "archive", "datestamp": "2023-08-22 01:04:18", "lastmod": "2023-10-16 23:42:40", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "T. N." } }, { "id": "McCurdy-C-W-Jr", "name": { "family": "McCurdy", "given": "C. W., Jr." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Photoabsorption cross sections of two-electron atoms by the coordinate rotation method: Application to H\u2013 and several states of He", "ispublished": "pub", "full_text_status": "public", "keywords": "HELIUM, HYDROGEN IONS 1 MINUS, PHOTOIONIZATION, ELECTRON DETACHMENT, CROSS SECTIONS, CONFIGURATION INTERACTION", "note": "Copyright \u00a9 1976 American Institute of Physics. \n\nReceived 19 February 1975. \n\nSupported by a grant from the National Science Foundation. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 5060.\n\nPublished - RESjcp76.pdf
", "abstract": "The coordinate rotation method, recently extended by us to treat photoabsorption processes, is used to obtain photoabsorption cross sections for several two-electron atoms. The calculations are performed using standard configuration\u2013interaction methods; the need for atomic continuum wavefunctions is completely avoided in this approach. We have computed the photodetachment cross section of H\u2013 and photoionization cross sections for He in its ground and 2 1S states. In all cases, the computed cross sections agree well with results obtained by numerical integration and with available experimental data.", "date": "1976-01-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "64", "number": "2", "publisher": "American Institute of Physics", "pagerange": "477-480", "id_number": "CaltechAUTHORS:RESjcp76", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:RESjcp76", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "National Science Foundation" } ] }, "other_numbering_system": { "items": [ { "id": "5060", "name": "Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.432263", "primary_object": { "basename": "RESjcp76.pdf", "url": "https://authors.library.caltech.edu/records/z4ay2-51805/files/RESjcp76.pdf" }, "resource_type": "article", "pub_year": "1976", "author_list": "Rescigno, T. N.; McCurdy, C. W., Jr.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/w2029-4wp06", "eprint_id": 3741, "eprint_status": "archive", "datestamp": "2023-08-22 01:02:58", "lastmod": "2023-10-16 16:08:24", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "T. N." } }, { "id": "McCurdy-C-W-Jr", "name": { "family": "McCurdy", "given": "C. W., Jr." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Bender-Charles-F", "name": { "family": "Bender", "given": "C. F." } } ] }, "title": "Low-energy electron-impact excitation of the hydrogen molecule", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1976 The American Physical Society. \n\nReceived 8 September 1975.\n\nPublished - RESpra76.pdf
Erratum - RESpra76corr.pdf
", "abstract": "We present cross sections for the excitation of the two lowest (b3\u03a3u+ and a3\u03a3g+) triplet states of molecular hydrogen by electron impact for incident electron energies \u2264 20 eV. The cross sections are calculated using the distorted-wave approximation with the inelastic transition density obtained in the random-phase approximation. An efficient expansion technique using Gaussian basis functions allows us to avoid numerical integrations and to treat accurately the noncentral nature of the scattering process with full allowance for electron exchange. The sum of the two triplet cross sections is found to be in good agreement with the experimental cross section for dissociation of H2 into 2H.\n\nSee Also:\n\nErratum: T. N. Rescigno, C. W. McCurdy, V. McKoy, and C. F. Bender, Erratum: Low-energy electron-impact excitation of the hydrogen molecule, Phys. Rev. A 15, 2569 (1977).", "date": "1976-01", "date_type": "published", "publication": "Physical Review A", "volume": "13", "number": "1", "publisher": "American Physical Society", "pagerange": "216-223", "id_number": "CaltechAUTHORS:RESpra76", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:RESpra76", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.13.216", "primary_object": { "basename": "RESpra76.pdf", "url": "https://authors.library.caltech.edu/records/w2029-4wp06/files/RESpra76.pdf" }, "related_objects": [ { "basename": "RESpra76corr.pdf", "url": "https://authors.library.caltech.edu/records/w2029-4wp06/files/RESpra76corr.pdf" } ], "resource_type": "article", "pub_year": "1976", "author_list": "Rescigno, T. N.; McCurdy, C. W., Jr.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/r9xez-nxv81", "eprint_id": 10640, "eprint_status": "archive", "datestamp": "2023-08-22 01:00:42", "lastmod": "2023-10-16 22:59:11", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Yeager-D-L", "name": { "family": "Yeager", "given": "D. L." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "An equations of motion approach for open shell systems", "ispublished": "pub", "full_text_status": "public", "keywords": "ATOMS, GROUND STATES, WAVEFUNCTIONS, ELECTRONIC STRUCTURE, RANDOM PHASE APPROXIMATION", "note": "Copyright \u00a9 1975 American Institute of Physics. \n\n(Received 8 January 1975) \n\nSupported by a grant from the National Science Foundation. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 5034.", "abstract": "A straightforward scheme is developed for extending the equations of motion formalism to systems with simple open shell ground states. Equations for open shell random phase approximation (RPA) are given for the cases of one electron outside of a closed shell in a nondegenerate molecular orbital and for the triplet ground state with two electrons outside of a closed shell in degenerate molecular orbitals. Applications to other open shells and extension of the open shell EOM to higher orders are both straightforward. Results for the open shell RPA for lithium atom and oxygen molecule are given.", "date": "1975-12-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "63", "number": "11", "publisher": "Journal of Chemical Physics", "pagerange": "4861-4869", "id_number": "CaltechAUTHORS:YEAjcp75", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:YEAjcp75", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1063/1.431229", "primary_object": { "basename": "YEAjcp75.pdf", "url": "https://authors.library.caltech.edu/records/r9xez-nxv81/files/YEAjcp75.pdf" }, "resource_type": "article", "pub_year": "1975", "author_list": "Yeager, D. L. and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/4f00v-v3585", "eprint_id": 11304, "eprint_status": "archive", "datestamp": "2023-08-22 00:58:07", "lastmod": "2023-10-16 23:42:28", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "T. N." } }, { "id": "McCurdy-C-W-Jr", "name": { "family": "McCurdy", "given": "C. W., Jr." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Ab initio cross sections for the excitation of the b3\u03a3u+ state of H2 by electron impact in the distorted-wave approximation", "ispublished": "pub", "full_text_status": "public", "note": "Copyright \u00a9 Institute of Physics and IOP Publishing Limited 1975. \n\nReceived 22 July 1975. \n\nThe authors would like to express their appreciation to Drs S Trajmar and SK Srivastava for undertaking this experiment and furnishing us with their observed cross sections. \n\nSupported by a grant from the National Science Foundation. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No 5087.\n\nPublished - RESjpb75.pdf
", "abstract": "The authors present differential cross sections for the x 1\u03a3g \u2192 b 3\u03a3u transition in H2 at 15 eV incident electron energy. The cross sections are computed in the distorted-wave approximations, using the random-phase approximation for the electronic transition density and a discrete basis set technique for obtaining the distorted waves. The cross sections are found to be in good agreement with experimental data.", "date": "1975-11-11", "date_type": "published", "publication": "Journal of Physics B: Atomic and Molecular Physics", "volume": "8", "number": "16", "publisher": "IOP", "pagerange": "L433-L436", "id_number": "CaltechAUTHORS:RESjpb75", "issn": "0022-3700", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:RESjpb75", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "National Science Foundation" } ] }, "other_numbering_system": { "items": [ { "id": "5087", "name": "Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1088/0022-3700/8/16/011", "primary_object": { "basename": "RESjpb75.pdf", "url": "https://authors.library.caltech.edu/records/4f00v-v3585/files/RESjpb75.pdf" }, "resource_type": "article", "pub_year": "1975", "author_list": "Rescigno, T. N.; McCurdy, C. W., Jr.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/qmyr7-2z747", "eprint_id": 6939, "eprint_status": "archive", "datestamp": "2023-08-22 00:52:46", "lastmod": "2023-10-16 20:37:07", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "McCurdy-C-W-Jr", "name": { "family": "McCurdy", "given": "C. W., Jr." } }, { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "T. N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "A many-body treatment of Feshbach theory applied to electron-atom and electron-molecule collisions", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91975 The American Physical Society \n\nReceived 10 October 1974 \n\nSupported by a grant from the National Science Foundation.", "abstract": "The Feshbach projection-operator technique is investigated using second quantization to construct approximate optical potentials with Tamm-Dancoff-approximation and random-phase-approximation descriptions for closed-shell targets. We interpret a recent many-body theory of elastic scattering (due to Schneider, Taylor, and Yaris) as an approximate form of the equations of this work. Possible applications and extensions of the method are also described.", "date": "1975-08-01", "date_type": "published", "publication": "Physical Review A", "volume": "12", "number": "2", "publisher": "Physical Review A", "pagerange": "406-412", "id_number": "CaltechAUTHORS:MCCpra75", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:MCCpra75", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.12.406", "primary_object": { "basename": "MCCpra75.pdf", "url": "https://authors.library.caltech.edu/records/qmyr7-2z747/files/MCCpra75.pdf" }, "resource_type": "article", "pub_year": "1975", "author_list": "McCurdy, C. W., Jr.; Rescigno, T. N.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/mp5c9-g6950", "eprint_id": 10683, "eprint_status": "archive", "datestamp": "2023-08-22 00:53:03", "lastmod": "2023-10-16 23:02:22", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "Thomas N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Rigorous method for computing photoabsorption cross sections from a basis-set expansion", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91975 The American Physical Society. \n\nReceived 11 November 1974. \n\nThe authors are grateful to C.W. McCurdy for many interesting discussions concerns various aspects of this work. One of the authors (T.N.R.) also thanks Dr. D.L. Huestis for restimulating his interest in this problem. \n\nSupported by a grant from the NSF. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 5012.", "abstract": "We present a rigorous technique, which should be applicable to both atoms and molecules, for calculating photoabsorption cross sections using square-integrable basis functions. The technique is based on the method of complex coordinates as developed by Nuttall and co-workers. In contrast to some other L2 methods, the calculations converge directly at real energies. The method is illustrated by application to the case of atomic hydrogen.", "date": "1975-08-01", "date_type": "published", "publication": "Physical Review A", "volume": "12", "number": "2", "publisher": "Physical Review A", "pagerange": "522-525", "id_number": "CaltechAUTHORS:RESpra75b", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:RESpra75b", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.12.522", "primary_object": { "basename": "RESpra75b.pdf", "url": "https://authors.library.caltech.edu/records/mp5c9-g6950/files/RESpra75b.pdf" }, "resource_type": "article", "pub_year": "1975", "author_list": "Rescigno, Thomas N. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/ya4xa-yby51", "eprint_id": 62214, "eprint_status": "archive", "datestamp": "2023-08-19 09:24:50", "lastmod": "2023-10-25 16:58:22", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Shibuya-Tai-chi", "name": { "family": "Shibuya", "given": "Tai-ichi" } }, { "id": "I'haya-Yasumasa-J", "name": { "family": "I'haya", "given": "Yasumasa J." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Dynamical Screening by \u03a3-Electrons in \u03c0-Electron Transitions: Treatment in the Equations-of-Motion Method", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1975 John Wiley & Sons, Inc. \n\nReceived April 2, 1974. Revised June 30, 1974. \n\nOne of the authors (T. S.) thanks his parents and elder brother for financial support and his wife for encouragement during his period of unemployment after his return from the U.S.A. to Japan where this work was completed.", "abstract": "Dynamical screening in \u03c0-electron systems is studied by the equations of motion method. By using a partitioning technique on the equations of motion we can obtain simple expressions for the effect of dynamical screening directly on the transition energies and transition moments in \u03c0-electron systems. These results are used to study the effect of such screening in the N \u2192 V transition in ethylene. This procedure can be used to extend the equations-of-motion method to larger \u03c0-electron systems.", "date": "1975-05", "date_type": "published", "publication": "International Journal of Quantum Chemistry", "volume": "9", "number": "3", "publisher": "Wiley", "pagerange": "505-516", "id_number": "CaltechAUTHORS:20151119-065312822", "issn": "0020-7608", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151119-065312822", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "other_numbering_system": { "items": [ { "id": "4865", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1002/qua.560090313", "resource_type": "article", "pub_year": "1975", "author_list": "Shibuya, Tai-ichi; I'haya, Yasumasa J.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/8ydcz-3y024", "eprint_id": 3170, "eprint_status": "archive", "datestamp": "2023-08-22 00:47:46", "lastmod": "2023-10-16 15:41:15", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Yeager-D-L", "name": { "family": "Yeager", "given": "D. L." } }, { "id": "Nascimento-M-A-C", "name": { "family": "Nascimento", "given": "M. A. C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Some applications of excited-state-excited-state transition densities", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91975 The American Physical Society. \n\nReceived 29 October 1974. \n\nTwo of the authors (V.M. and D.L.Y.) would like to thank Thomas Rescigno and William McCurdy for many helpful discussions on the numerical analytical procedures. One of us (M.A.C.N.) would like to thank Patrick H. S. Martin for helpful discussions concerning the analytical continuation procedure. He also thanks Conselho Nacional de Pesquisas (Brasil) for financial support and Instituto de Quimica UFRJ for a leave of absence.", "abstract": "We derive an approximation for transition moments between excited states consistent with the approximations and assumptions normally used to obtain transition moments betwen the ground and excited states in the random-phase approximation and its higher-order approximations. We apply the result to the calculation of the photoionization cross sections of the 23S and 21S metastable states of helium by a numerical analytical continuation of the frequency-dependent polarizability. The procedure completely avoids the need for continuum basis functions. The cross sections agree well with the results of other calculations. We also predict an accurate two-photon decay rate for the 21S metastable state of helium. The entire procedure is immediately applicable to several problems involving photoionization of metastable states of molecules.", "date": "1975-04-01", "date_type": "published", "publication": "Physical Review A", "volume": "11", "number": "4", "publisher": "Physical Review A", "pagerange": "1168-1174", "id_number": "CaltechAUTHORS:YEApra75", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:YEApra75", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.11.1168", "primary_object": { "basename": "YEApra75.pdf", "url": "https://authors.library.caltech.edu/records/8ydcz-3y024/files/YEApra75.pdf" }, "resource_type": "article", "pub_year": "1975", "author_list": "Yeager, D. L.; Nascimento, M. A. C.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/v8h48-fye60", "eprint_id": 10266, "eprint_status": "archive", "datestamp": "2023-08-22 00:46:00", "lastmod": "2023-10-16 22:46:12", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "T. N." } }, { "id": "McCurdy-C-W-Jr", "name": { "family": "McCurdy", "given": "C. W., Jr." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Low-energy e--H2 elastic cross sections using discrete basis functions", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1975 by The American Physical Society. \n\nReceived 5 August 1974. \n\nThis work was supported by a grant from the NSF. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 4932.", "abstract": "Differential elastic cross sections for the scattering of electrons by hydrogen molecules are calculated for incident momenta \u22640.7 a.u. Calculations are performed using a Gaussian basis-set expansion technique developed previously by the authors for use with nonspherical potentials. With the static-exchange model, cross sections are computed in the body-fixed frame and then averaged over molecular orientations. Our results agree well with those of previous workers. The method is economical and has wide applicability to the electron-molecule scattering problem.", "date": "1975-03-01", "date_type": "published", "publication": "Physical Review A", "volume": "11", "number": "3", "publisher": "Physical Review A", "pagerange": "825-829", "id_number": "CaltechAUTHORS:RESpra75a", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:RESpra75a", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.11.825", "primary_object": { "basename": "RESpra75a.pdf", "url": "https://authors.library.caltech.edu/records/v8h48-fye60/files/RESpra75a.pdf" }, "resource_type": "article", "pub_year": "1975", "author_list": "Rescigno, T. N.; McCurdy, C. W., Jr.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/vf9sg-j9654", "eprint_id": 33054, "eprint_status": "archive", "datestamp": "2023-08-19 09:14:25", "lastmod": "2023-10-18 18:44:24", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Martin-P-H-S", "name": { "family": "Martin", "given": "Patrick H. S." } }, { "id": "Henneker-W-H", "name": { "family": "Henneker", "given": "W. H." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Dipole properties of atoms and molecules in the random phase\n approximation", "ispublished": "pub", "full_text_status": "public", "keywords": "HELIUM, HYDROGEN, POLARIZATION, DIPOLE MOMENTS, VAN DER WAALS FORCES, RAYLEIGH SCATTERING, RANDOM PHASE APPROXIMATION", "note": "\u00a9 1975 American Institute of Physics. Received 6 May 1974. Online Publication Date: 3 September 2008. Supported by a grant from the National Science Foundation.\n\nPublished - MARTjcp75.pdf
", "abstract": "A random phase approximation (RPA) calculation and a direct sum over states is used to calculate second\u2212order optical properties and van der Waals coefficients. A basis set expansion technique is used and no continuumlike functions are included in the basis. However, unlike other methods we do not force the basis functions to satisfy any sum\u2212rule constraints but rather the formalism (RPA) is such that the Thomas\u2212Reiche\u2212Kuhn sum rule is satisfied exactly. Central attention is paid to the dynamic polarizability from which most of the other properties are derived. Application is made to helium and molecular hydrogen. In addition to the polarizability and van der Waals coefficients, results are given for the molecular anisotropy of H_2, Rayleigh scattering cross sections, and Verdet constants as a function of frequency. Agreement with experiment and other theories is good. Other energy weighted sum rules are calculated and compare very well with previous estimates. The practicality of our method suggests its applications to larger molecular systems and other properties.", "date": "1975-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "62", "number": "1", "publisher": "American Institute of Physics", "pagerange": "69-79", "id_number": "CaltechAUTHORS:20120809-113030743", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120809-113030743", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" } ] }, "other_numbering_system": { "items": [ { "id": "4879", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.430241", "primary_object": { "basename": "MARTjcp75.pdf", "url": "https://authors.library.caltech.edu/records/vf9sg-j9654/files/MARTjcp75.pdf" }, "resource_type": "article", "pub_year": "1975", "author_list": "Martin, Patrick H. S.; Henneker, W. H.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/4qg1b-tm253", "eprint_id": 62167, "eprint_status": "archive", "datestamp": "2023-08-19 09:10:46", "lastmod": "2023-10-25 16:55:26", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Martin-P-H-S", "name": { "family": "Martin", "given": "P. H. S." } }, { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "T. N." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Henneker-W-H", "name": { "family": "Henneker", "given": "W. H." } } ] }, "title": "Photoionization cross sections for H_2 in the random phase approximation with a square-integrable basis", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1974 Published by Elsevier B.V. \n\nReceived 13 June 1974, Revised manuscript received 31 July 1974. \n\nWork supported by a grant from the National Science Foundation. Conselho Nacional de Pesquisas (Brasil) Predoctoral Fellow. Contribution No. 4897. The authors thank Dr. G.R. Cook for kindly supplying detailed information on his experimental photoionization cross sections. One of us (VM) thanks Dr. Carl Moser of CECAM (Paris) for his hospitality and support during his recent visit there. PHSM thanks the Conselho National de Pesquisas (Brasil) for financial support and the Universidade Federal do Rio de Janeiro for a leave of absence. He (PHSM) is also grateful to Anna Martin for Help in the preparation of the manuscript.", "abstract": "Total photoionization cross sections for H_2 are calculated in the random phase approximation (RPA) through a numerical analytic continuation procedure applied to the polarizability for complex values of the frequency. The representation of the polarizability that is required is obtained from a discrete set of excitation energies and oscillator strengths that satisfies the Thomas-Reiche-Kuhn sum rule exactly and other energy-weighted sum rules approximately. The fact that the excitation spectrum is obtained through a solution of the RPA equations with no continuum functions added to the basis makes the method well suited for general molecular photoionization calculations. The results are compared with experiment and good agreement is found.", "date": "1974-12-15", "date_type": "published", "publication": "Chemical Physics Letters", "volume": "29", "number": "4", "publisher": "Elsevier", "pagerange": "496-501", "id_number": "CaltechAUTHORS:20151117-122644607", "issn": "0009-2614", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151117-122644607", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq)" } ] }, "other_numbering_system": { "items": [ { "id": "4897", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1016/0009-2614(74)85077-3", "resource_type": "article", "pub_year": "1974", "author_list": "Martin, P. H. S.; Rescigno, T. N.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/m8gca-p2704", "eprint_id": 11305, "eprint_status": "archive", "datestamp": "2023-08-22 00:41:23", "lastmod": "2023-10-16 23:42:31", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "T. N." } }, { "id": "McCurdy-C-W-Jr", "name": { "family": "McCurdy", "given": "C. W., Jr." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "A relationship between the many-body theory of inelastic scattering and the distorted wave approximation", "ispublished": "pub", "full_text_status": "public", "note": "Copyright \u00a9 Institute of Physics and IOP Publishing Limited 1974. \n\nReceived 18 June 1974. \n\nThis work was supported in part by a grant from the National Science Foundation. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No 4899.\n\nPublished - RESjpb74.pdf
", "abstract": "It is shown that the first-order results of the recent many-body theory of inelastic scattering (see abstr. A25430 of 1971) can be derived by a direct application of the distorted-wave and random phase approximations to the usual expression for the inelastic scattering amplitude. The result is derived both in the second quantized formalism and by the standard application of the distorted-wave approximation coupled with the random phase approximation (RPA). The RPA (or time-dependent Hartree-Fock theory) provides the transition density between the initial and inelastically excited states. Possible generalizations of the procedures are discussed.", "date": "1974-12-01", "date_type": "published", "publication": "Journal of Physics B: Atomic and Molecular Physics", "volume": "7", "number": "17", "publisher": "IOP", "pagerange": "2396-2402", "id_number": "CaltechAUTHORS:RESjpb74", "issn": "0022-3700", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:RESjpb74", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "National Science Foundation" } ] }, "other_numbering_system": { "items": [ { "id": "4899", "name": "Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1088/0022-3700/7/17/025", "primary_object": { "basename": "RESjpb74.pdf", "url": "https://authors.library.caltech.edu/records/m8gca-p2704/files/RESjpb74.pdf" }, "resource_type": "article", "pub_year": "1974", "author_list": "Rescigno, T. N.; McCurdy, C. W., Jr.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/n6vdd-md995", "eprint_id": 10269, "eprint_status": "archive", "datestamp": "2023-08-22 00:41:18", "lastmod": "2023-10-16 22:46:19", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "Thomas N." } }, { "id": "McCurdy-C-W-Jr", "name": { "family": "McCurdy", "given": "Clyde W., Jr." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Discrete-basis-set approach to nonspherical scattering. II.", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1974 by The American Physical Society. \n\nReceived 14 March 1974; revised 7 May 1974. \n\nThe authors would like to thank Dr. B. Schneider for several stimulating discussions concerning the subject matter in Sec. IIC. We also thank him for making available a preprint of his work. \n\nSupported by a grant from the National Science Foundation. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 4880.", "abstract": "A method is described for computing scattering amplitudes for a cylindrically symmetric potential using square-integrable basis functions. The addition of variational corrections using the Kato formula is also outlined. Results for a two-center Gaussian potential are presented.", "date": "1974-12-01", "date_type": "published", "publication": "Physical Review A", "volume": "10", "number": "6", "publisher": "Physical Review A", "pagerange": "2240-2245", "id_number": "CaltechAUTHORS:RESpra74b", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:RESpra74b", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.10.2240", "primary_object": { "basename": "RESpra74b.pdf", "url": "https://authors.library.caltech.edu/records/n6vdd-md995/files/RESpra74b.pdf" }, "resource_type": "article", "pub_year": "1974", "author_list": "Rescigno, Thomas N.; McCurdy, Clyde W., Jr.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/38g6t-kty80", "eprint_id": 12686, "eprint_status": "archive", "datestamp": "2023-08-22 00:38:35", "lastmod": "2023-10-17 20:26:09", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "McCurdy-C-W-Jr", "name": { "family": "McCurdy", "given": "Clyde W., Jr." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Equations of motion method: Inelastic electron scattering for helium and CO2 in the Born approximation", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1974 American Institute of Physics. \n\nReceived 12 November 1973. \n\nThe authors would like to thank W.A. Goddard for supplying the SCF computer programs, and John Rose and David Huestis for computational assistance. One of us (CWM) thanks the National Science Foundation for support and the California Institute of Technology for the award of an Earl C. Anthony Fellowship. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 4792.\n\nPublished - MCCjcp74.pdf
", "abstract": "We have applied the equations of motion method to the computation of generalized oscillator strengths in helium and CO2. The equations of motion approach yields excitation energies without the computation of separate ground and excited state wavefunctions and is ideally suited for computing matrix elements of the operator used in the Born approximation. Our results for helium agree well with more extensive calculations [Y. Kim and M. Inokuti, Phys. Rev. 175, 176 (1968)]. We compare our generalized oscillator strengths for CO2 with experiment, and discuss assignments including the peaks at 8.61 and 9.16 eV in the experimental energy loss spectrum. We also compute a valencelike 1Sigmau+ state below the first ionization potential with a large oscillator strength (f=0.64), which may be responsible for the proposed continuum absorption between 11\u201314 eV in CO2.", "date": "1974-10-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "61", "number": "7", "publisher": "American Institute of Physics", "pagerange": "2820-2826", "id_number": "CaltechAUTHORS:MCCjcp74", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:MCCjcp74", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "National Science Foundation" }, { "agency": "Earl C. Anthony Fellowhsip, Caltech" } ] }, "other_numbering_system": { "items": [ { "id": "4792", "name": "Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.1682418", "primary_object": { "basename": "MCCjcp74.pdf", "url": "https://authors.library.caltech.edu/records/38g6t-kty80/files/MCCjcp74.pdf" }, "resource_type": "article", "pub_year": "1974", "author_list": "McCurdy, Clyde W., Jr. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/1s7r5-0t763", "eprint_id": 33155, "eprint_status": "archive", "datestamp": "2023-08-19 09:00:50", "lastmod": "2023-10-18 18:50:44", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Yaeger-D", "name": { "family": "Yeager", "given": "Danny" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Segal-G-A", "name": { "family": "Segal", "given": "G. A." } } ] }, "title": "Assignments in the electronic spectrum of water", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1974 American Institute of Physics. Received 3 October 1973. Online Publication Date: 22 August 2003. Contribution No. 4768. Alfred P. Sloan Foundation Fellow.\n\nPublished - YEAjcp74b.pdf
", "abstract": "To explain the inelastic feature at 4.5 eV in the spectrum of water and to study its spectrum in some detail, we have carried out several calculations on the excited states of water using the equations\u2010of\u2010motion method. We conclude that the calculated vertical excitation energy of 6.9 eV for the ^3B_1 state corresponds to the strong feature at 7.2 eV observed in low\u2010energy electron scattering spectrum. The 4.5 eV inelastic process almost certainly does not correspond to a vertical excitation of water at the ground state geometry. The other excitation energies and oscillator strengths agree well with experiment.", "date": "1974-08-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "61", "number": "3", "publisher": "American Institute of Physics", "pagerange": "755-758", "id_number": "CaltechAUTHORS:20120814-085344931", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120814-085344931", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Alfred P. Sloan Foundation Fellowship" } ] }, "other_numbering_system": { "items": [ { "id": "4768", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.1682013", "primary_object": { "basename": "YEAjcp74b.pdf", "url": "https://authors.library.caltech.edu/records/1s7r5-0t763/files/YEAjcp74b.pdf" }, "resource_type": "article", "pub_year": "1974", "author_list": "Yeager, Danny; McKoy, Vincent; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/1vnpd-97p59", "eprint_id": 62168, "eprint_status": "archive", "datestamp": "2023-08-19 09:01:02", "lastmod": "2023-10-25 16:55:31", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "T. N." } }, { "id": "McCurdy-C-W", "name": { "family": "McCurdy", "given": "C. W." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Discrete basis set approach to nonspherical scattering", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1974 Published by Elsevier B.V. \n\nReceived 22 April 1974, Revised manuscript received 6 May 1974. \n\nThe authors would like to acknowledge helpful conversations with Dr. Schneider on this matter and to thank him for making a preprint of his work available.", "abstract": "A method of calculating scattering amplitudes for nonspherical potentials is proposed. The Lippmann-Schwinger equation for the scattering amplitude is solved in a discrete basis of gaussian functions. Application of the method is made to a model two-center potential. The method is also directly applicable to low energy electron-diatomic molecule scattering.", "date": "1974-08-01", "date_type": "published", "publication": "Chemical Physics Letters", "volume": "27", "number": "3", "publisher": "Elsevier", "pagerange": "401-404", "id_number": "CaltechAUTHORS:20151117-122644867", "issn": "0009-2614", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151117-122644867", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "other_numbering_system": { "items": [ { "id": "4854", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1016/0009-2614(74)90251-6", "resource_type": "article", "pub_year": "1974", "author_list": "Rescigno, T. N.; McCurdy, C. W.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/68eet-wvy21", "eprint_id": 62205, "eprint_status": "archive", "datestamp": "2023-08-19 08:59:41", "lastmod": "2024-01-13 16:28:11", "type": "book_section", "metadata_visibility": "show", "creators": { "items": [ { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Betts-T", "name": { "family": "Betts", "given": "T." } } ] }, "title": "Rydberg States of Diatomic and Polyatomic Molecules", "ispublished": "unpub", "full_text_status": "restricted", "note": "\u00a9 1974 Springer.", "abstract": "Rydberg states clearly play an important role in the study of the electronic structure of atoms and molecules in the vacuum ultraviolet. Moreover many molecules, including diatomic and simpler polyatomic types of particular importance in astrophysics, aeronomy and photochemistry\u2014such as H_2, O_2, NO, N_2, CO, CO_2, H_2O, C_6H_6\u2014have their most important and strongest electronic bands in the vacuum ultraviolet. Interest in this spectral region has been stimulated both by the improved resolution of optical absorption studies and by the development of techniques such as electron impact spectroscopy. From electron impact spectroscopy one can now obtain accurate spectra of molecules well into the vacuum ultraviolet quite readily. In the analysis of such electron impact spectra one must know the location and nature of several Rydberg series. From several recent experiments it has also become obvious that the Rydberg series in many molecules can perturb the intravalence region of the spectrum and lead to some unusual features in the term values and intensity distribution. We will return to this point shortly. Rydberg series also lead to several important features in photoionization cross sections. With the increased resolution and activity in the measurement of photoionization cross sections we can expect a renewed\ninterest in this role of Rydberg series. Finally a knowledge of the quantum defects in a Rydberg series can provide useful information on the phase shifts for electron-molecule scattering.", "date": "1974-08", "date_type": "published", "publisher": "Springer", "place_of_pub": "New York, NY", "pagerange": "317-336", "id_number": "CaltechAUTHORS:20151118-133505273", "isbn": "978-94-010-2155-5", "book_title": "Chemical Spectroscopy and Photochemistry in the Vacuum-Ultraviolet", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151118-133505273", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "other_numbering_system": { "items": [ { "id": "4757", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "contributors": { "items": [ { "id": "Sandorfy-C", "name": { "family": "Sandorfy", "given": "C." } }, { "id": "Ausloos-P-J", "name": { "family": "Ausloos", "given": "P. J." } }, { "id": "Robin-M-B", "name": { "family": "Robin", "given": "M. B." } } ] }, "doi": "10.1007/978-94-010-2153-1_20", "resource_type": "book_section", "pub_year": "1974", "author_list": "McKoy, V. and Betts, T." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/f6hz6-9wm26", "eprint_id": 62166, "eprint_status": "archive", "datestamp": "2023-08-19 08:58:14", "lastmod": "2023-10-25 16:55:21", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Martin-P-H-S", "name": { "family": "Martin", "given": "Patrick H. S." } }, { "id": "Henneker-W-H", "name": { "family": "Henneker", "given": "W. H." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Second-order optical properties and van der Waals coefficients of atoms and molecules in the random phase approximation", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1974 Published by Elsevier B.V. \n\nReceived 18 March 1974. \n\nSupported by a grant from the National Science Foundation. Contribution No. 4858. CNPq (Brasil) Predoctoral Fellow. One of us (P.H.S.M.) thanks Marco A.C. Nascimento for his interest and helpful discussions and the CNPq (Brasil) for financial support He also thanks the Physical Chemistry Department of the Universidade Federal do Rio de Janeiro for granting him a leave of absence to carry out his graduate work at Caltech.", "abstract": "An RPA calculation and a direct sum over states is used to calculate second-order optical properties and van der Waals coefficients. A basis set expansion technique is used and no continuum-like functions are included in the basis. However, unlike other methods we do not force the basis functions to satisfy any sum-rule constraints but rather the formalism (RPA) is such that the Thomas-Reiche-Kuhn sum rule is satisfied exactly. Central attention is paid to the dynamic polarizability from which most of the other properties are derived. Sample results are shown for helium and molecular hydrogen. Agreement with experiment and other theoretical approaches is good and the practicality of our method suggests its application to larger molecular systems and other properties.", "date": "1974-07-01", "date_type": "published", "publication": "Chemical Physics Letters", "volume": "27", "number": "1", "publisher": "Elsevier", "pagerange": "52-56", "id_number": "CaltechAUTHORS:20151117-122644324", "issn": "0009-2614", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151117-122644324", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq)" } ] }, "other_numbering_system": { "items": [ { "id": "4858", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1016/0009-2614(74)80442-2", "resource_type": "article", "pub_year": "1974", "author_list": "Martin, Patrick H. S.; Henneker, W. H.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/a8csg-34x38", "eprint_id": 10265, "eprint_status": "archive", "datestamp": "2023-08-22 00:34:23", "lastmod": "2023-10-16 22:46:10", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rescigno-T-N", "name": { "family": "Rescigno", "given": "Thomas N." } }, { "id": "McCurdy-C-W-Jr", "name": { "family": "McCurdy", "given": "Clyde W., Jr." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Calculation of helium photoionization in the random-phase approximation using square-integrable basis functions", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1974 by The American Physical Society. \n\nReceived 15 November 1973; revised 4 March 1974. \n\nOne of the authors (T.N.R.) would like to acknowledge helpful conversations with J.J. Broad and W.P. Reinhardt. \n\nSupported by a grant from the National Science Foundation. \n\n[V.M. was a] Guggenheim Foundation Fellow (1973).\n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 4794.", "abstract": "The photoionization cross section of helium is calculated by a numerical analytic continuation of the frequency-dependent polarizability. Approximate values of the polarizability are obtained by an application of the equations-of-motion method. The entire calculation is performed without the use of continuum basis functions. The calculated cross sections agree well with the observed values.", "date": "1974-06-01", "date_type": "published", "publication": "Physical Review A", "volume": "9", "number": "6", "publisher": "Physical Review A", "pagerange": "2409-2412", "id_number": "CaltechAUTHORS:RESpra74a", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:RESpra74a", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.9.2409", "primary_object": { "basename": "RESpra74a.pdf", "url": "https://authors.library.caltech.edu/records/a8csg-34x38/files/RESpra74a.pdf" }, "resource_type": "article", "pub_year": "1974", "author_list": "Rescigno, Thomas N.; McCurdy, Clyde W., Jr.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/00z0k-z7a48", "eprint_id": 11276, "eprint_status": "archive", "datestamp": "2023-08-22 00:33:05", "lastmod": "2023-10-16 23:41:26", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Betts-T-C", "name": { "family": "Betts", "given": "Timothy C." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Rydberg states of polyatomic molecules using model potentials", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91974 American Institute of Physics. \n\nReceived 22 March 1973. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 4661.\n\nPublished - BETjcp74.pdf
", "abstract": "We have used a simple model potential to calculate the Rydberg series in carbon dioxide, nitrogen dioxide, nitrous oxide, acetylene, propyne, formaldehyde, allene, butadiene, and butene. The model potential for a molecule is taken as a sum of atomic model potentials. The results agree well with experiment and allow us to assign and interpret almost all the Rydberg series in the molecules studied. In addition to various applications we can identify several Rydberg series which are perturbed by interloping valence transitions, e.g., in H2CO and CO2.", "date": "1974-04-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "60", "number": "8", "publisher": "American Institute of Physics", "pagerange": "2947-2952", "id_number": "CaltechAUTHORS:BETjcp74", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:BETjcp74", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "other_numbering_system": { "items": [ { "id": "4661", "name": "Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.1681474", "primary_object": { "basename": "BETjcp74.pdf", "url": "https://authors.library.caltech.edu/records/00z0k-z7a48/files/BETjcp74.pdf" }, "resource_type": "article", "pub_year": "1974", "author_list": "Betts, Timothy C. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/sp864-6te47", "eprint_id": 33154, "eprint_status": "archive", "datestamp": "2023-08-19 08:53:07", "lastmod": "2023-10-18 18:50:41", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Yeager-D-L", "name": { "family": "Yeager", "given": "Danny L." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Equations of motion method: Excitation energies and intensities in formaldehyde", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1974 American Institute of Physics. Received 22 March 1973. Online Publication Date: 22 August 2003. Research supported by the National Science Foundation. NSF Predoctoral Fellow 1970-1973. Alfred P. Sloan Fellow.\nContribution No. 4662\n\nPublished - YEAjcp74a.pdf
", "abstract": "We have used the equations of motion method to study the excitation energies and intensities of electronic transitions in formaldehyde. The calculated excitation energies and oscillator strengths agree well with experiment and suggest explanations for some unusual features recently observed in the optical absorption and electron scattering spectrum of formaldehyde in the vacuum ultraviolet.", "date": "1974-04-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "60", "number": "7", "publisher": "American Institute of Physics", "pagerange": "2714-2716", "id_number": "CaltechAUTHORS:20120814-085159671", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120814-085159671", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "NSF Predoctoral Fellowship" }, { "agency": "Alfred P. Sloan Fellowship" } ] }, "other_numbering_system": { "items": [ { "id": "4662", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.1681432", "primary_object": { "basename": "YEAjcp74a.pdf", "url": "https://authors.library.caltech.edu/records/sp864-6te47/files/YEAjcp74a.pdf" }, "resource_type": "article", "pub_year": "1974", "author_list": "Yeager, Danny L. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/x70ah-vgb07", "eprint_id": 33071, "eprint_status": "archive", "datestamp": "2023-08-19 08:52:24", "lastmod": "2023-10-18 18:45:35", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rose-J-B", "name": { "family": "Rose", "given": "John B." } }, { "id": "Shibuya-T-I", "name": { "family": "Shibuya", "given": "Tai-Ichi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Electronic excitations of benzene from the equations of motion\n method", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1974 American Institute of Physics. Received 22 March 1973. Online Publication Date: 22 August 2003. Work supported by the National Science Foundation. Contribution No. 4663.\n\nPublished - ROSjcp74.pdf
", "abstract": "We have used the equations of motion method to calculate the excitation energies and intensities of several transitions in benzene. The ordering of the singlet and triplet states of B_(2u), B_(1u), and E_(1u) symmetry agrees with experiment and the error in the calculated frequencies ranges from 3% to 25%. This error range is reasonable considering the relatively small basis set used. The most extensive calculation included 10 hole and 28 particle states and shows the effect of changes in the sigma core for each transition. The calculated transition moment of 1.74 a.u. for the ^1A_(1g)\u2192^1E_(1u) transition agrees well with the experimental value of 1.61 a.u.", "date": "1974-04", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "60", "number": "7", "publisher": "American Institute of Physics", "pagerange": "2700-2702", "id_number": "CaltechAUTHORS:20120810-071605499", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120810-071605499", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" } ] }, "other_numbering_system": { "items": [ { "id": "4663", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.1681430", "primary_object": { "basename": "ROSjcp74.pdf", "url": "https://authors.library.caltech.edu/records/x70ah-vgb07/files/ROSjcp74.pdf" }, "resource_type": "article", "pub_year": "1974", "author_list": "Rose, John B.; Shibuya, Tai-Ichi; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/zraq8-tjc25", "eprint_id": 62158, "eprint_status": "archive", "datestamp": "2023-08-19 08:51:55", "lastmod": "2023-10-25 16:54:46", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Martin-P-H-S", "name": { "family": "Martin", "given": "Patrick H. S." } }, { "id": "Yeager-D-L", "name": { "family": "Yeager", "given": "Danny L." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Oscillator strengths for the X^1\u03a3^+ \u2014A^1\u03a0 system in CH^+ from the equations of motion method", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1974 Published by Elsevier B.V. \n \nReceived 11 December 1973. \n\nSupported by a grant from the National Science Foundation. Conselho Nacional de Pesquisas (Brasil) Predoctoral Fellow. Contribution No. 4807. One of us (PHSM) thanks C.W. McCurdy for computational assistance during the early stages of this work.", "abstract": "The equations of motion method is used to study the X^1\u03a3^+ \u2014A^1\u03a0 system in CH^+. In a computationally simple scheme, these calculations, which were done in modest sized basis sets, provide transition moments and oscillator strengths that agree well with the best CI calculations to date.", "date": "1974-03-15", "date_type": "published", "publication": "Chemical Physics Letters", "volume": "25", "number": "2", "publisher": "Elsevier", "pagerange": "182-184", "id_number": "CaltechAUTHORS:20151117-105211231", "issn": "0009-2614", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151117-105211231", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico (CNPq)" } ] }, "other_numbering_system": { "items": [ { "id": "4807", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1016/0009-2614(74)89113-X", "resource_type": "article", "pub_year": "1974", "author_list": "Martin, Patrick H. S.; Yeager, Danny L.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/7kv11-h7r95", "eprint_id": 3202, "eprint_status": "archive", "datestamp": "2023-08-22 00:23:55", "lastmod": "2023-10-16 15:42:43", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "O'Brien-E-F", "name": { "family": "O'Brien", "given": "E. F." } }, { "id": "Gutschick-V-P", "name": { "family": "Gutschick", "given": "V. P." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "McTague-J-P", "name": { "family": "McTague", "given": "J. P." } } ] }, "title": "Polarizability of interacting atoms: Relation to collision-induced light scattering and dielectric models", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91973 The American Physical Society. \n\nReceived 20 November 1972. \n\nOne of the authors (JM) acknowledges the partial support of this work by a grant from the National Science Foundation.", "abstract": "The polarizability tensor of a pair of interacting He atoms has been calculated as a function of internuclear separation r using the fully self-consistent Hartree-Fock theory. It was found that the trace of the polarizability tensor, \u03b1(r), to which the second dielectric virial coefficient B\u03b5 is directly proportional, decreases with decreasing r, giving a theoretical value of B\u03b5=-0.093 a.u. at room temperature, compared with the experimental result B\u03b5=-0.06\u00b10.04 a.u., measured by Orcutt and Cole [J. Chem. Phys. 46, 697 (1967)]. This is the first calculation that predicts the correct sign of B\u03b5. We conclude that for He the effects of overlap are of opposite sign from and of sufficient magnitude to overcome the contributions of the van der Waals interaction to \u03b1(r). Furthermore, the anisotropy of the pair polarizability \u03b2(r) can be represented by a simple form: \u03b2(r)=6\u03b12r-3-\u03bb e-r/r0, where r0=0.74 a.u., and the collision-induced light-scattering spectrum predicted by this form has an essentially exponential line shape. These results are in qualitative agreement with recent work on collision-induced light-scattering spectra from rare gases.", "date": "1973-08-01", "date_type": "published", "publication": "Physical Review A", "volume": "8", "number": "2", "publisher": "Physical Review A", "pagerange": "690-696", "id_number": "CaltechAUTHORS:OBRpra73", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:OBRpra73", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.8.690", "primary_object": { "basename": "OBRpra73.pdf", "url": "https://authors.library.caltech.edu/records/7kv11-h7r95/files/OBRpra73.pdf" }, "resource_type": "article", "pub_year": "1973", "author_list": "O'Brien, E. F.; Gutschick, V. P.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/jp0nd-jtf74", "eprint_id": 33150, "eprint_status": "archive", "datestamp": "2023-08-19 08:29:57", "lastmod": "2023-10-18 18:50:33", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wagner-A-F", "name": { "family": "Wagner", "given": "Albert F." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Effect of the potential well on vibrational scattering and the validity of SSH theory", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1973 The American Institute of Physics. Received 27 January 1972. Online Publication Date: 22 August 2003. Alfred P. Sloan Foundation Fellow. Contribution No. 4406.\n\nPublished - WAGjcp73b.pdf
", "abstract": "The vibrational de\u2010excitation probability, P_(10), is calculated quantum mechanically over a large energy range for models of three collision systems: O_2-O_2,Cl_2-Cl_2, and Br_2-Br_2. The vibrational de\u2010excitation cross section, \u03c3_(10), is similarly calculated for the Cl_2-Cl_2 model. P_(10) and \u03c3_(10) are obtained for the Lennard\u2010Jones intermolecular potential and three other \"well\u2010less\" potentials designed to duplicate the scattering of the Lennard\u2010Jones potential. The results emphasize the adiabatic nature of potentials with wells and indicate that the acceleration approximation for the effect of the well is not valid. The curves of P_(10) and \u03c3_(10) as a function of initial translational energy are used to obtain exact collision numbers. These numbers are compared to the results of SSH theory. SSH theory is found to predict collision numbers with reasonable accuracy except at low temperatures. SSH theory is also not suitable for analyzing experimental collision numbers for the well depth potential parameter.", "date": "1973-06-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "58", "number": "12", "publisher": "American Institute of Physics", "pagerange": "5561-5569", "id_number": "CaltechAUTHORS:20120814-071720729", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120814-071720729", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Alfred P. Sloan Foundation" } ] }, "other_numbering_system": { "items": [ { "id": "4406", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.1679180", "primary_object": { "basename": "WAGjcp73b.pdf", "url": "https://authors.library.caltech.edu/records/jp0nd-jtf74/files/WAGjcp73b.pdf" }, "resource_type": "article", "pub_year": "1973", "author_list": "Wagner, Albert F. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/1d0m0-xje67", "eprint_id": 11842, "eprint_status": "archive", "datestamp": "2023-08-22 00:21:52", "lastmod": "2023-10-17 15:49:42", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Coughran-W", "name": { "family": "Coughran", "given": "William" } }, { "id": "Rose-J-B", "name": { "family": "Rose", "given": "John" } }, { "id": "Shibuya-T-I", "name": { "family": "Shibuya", "given": "Tai-Ichi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Equations-of-motion method: Potential energy curves for N2, CO, and C2H4", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1973 American Institute of Physics. \n\nReceived 14 September 1972. \n\nWork supported by the National Science Foundation. \n\n[T-I.S. was an] Alfred P. Sloan Foundation Fellow. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No, 4551.\n\nPublished - COUjcp73.pdf
", "abstract": "We have applied the equations-of-motion method to various states of N2, CO, and ethylene at nuclear configurations slightly distorted from the ground equilibrium geometry. This approach attempts to calculate energy differences instead of absolute energies and is thus relatively insensitive to the accuracy of the assumed ground state wavefunction. By using the experimental behavior of the ground state on distortion, we can generate accurate potential energy curves for the excited states in the region of spectroscopic interest. These curves confirm the spectroscopic behavior of the 1\u2211+ states of N2 and the 1\u2211+ states of CO where valence and Rydberg states of the same symmetry interact. The results for the T and V states of ethylene agree with experiment and show that the V state is predominantly a highly correlated valence state. Oscillator strengths across an absorption band are also accurately determined in this method. We report the dependence of the transition moment on bond length for the X1\u2211+\u2192A1II transition in CO, which is in excellent agreement with experiment.", "date": "1973-04-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "58", "number": "7", "publisher": "American Institute of Physics", "pagerange": "2699-2709", "id_number": "CaltechAUTHORS:COUjcp73", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:COUjcp73", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "National Science Foundation" }, { "agency": "Alfred P. Sloan Foundation" } ] }, "other_numbering_system": { "items": [ { "id": "4551", "name": "Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.1679571", "primary_object": { "basename": "COUjcp73.pdf", "url": "https://authors.library.caltech.edu/records/1d0m0-xje67/files/COUjcp73.pdf" }, "resource_type": "article", "pub_year": "1973", "author_list": "Coughran, William; Rose, John; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/zyp9c-jhw54", "eprint_id": 10318, "eprint_status": "archive", "datestamp": "2023-08-22 00:21:10", "lastmod": "2023-10-16 22:47:59", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Gutschick-V-P", "name": { "family": "Gutschick", "given": "Vincent P." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Calculations of Hartree-Fock polarizabilities for some simple atoms and molecules, and their practicality", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91973 The American Institute of Physics. \n\nReceived 11 August 1971. \n\nThe authors would like to thank David Huestis, Jeffrey Hay, Robert Ladner, Woodrow Wilson, Thomas Dunning, Richard Blint, William A. Goddard III, and Luis Kahn for help with computer programming. We had many helpful discussions on theory with Thomas Dunning and William A. Goddard III. Tara P. Das provided much help in clarifying points about nonorthogonal perturbation theory. \n\n[V.P.G. was a] National Science Foundation Predoctoral Fellow, 1966-1970.\n\n[V.M. was an] Alfred P. Sloan Foundation Fellow. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 4313.", "abstract": "Hartree-Fock electric polarizabilities have been calculated for H2, He, Li, Be, LiH, and N2. Perturbation theory with all the coupling terms was employed variationally for the first five, using a variety of basis sets for each. Each basis for the perturbation calculations was composed of a zero-order set, plus a first-order set (appropriate to the direction of polarization, for the molecules). The two sets are disjoint to ensure identical zero-order functions for the two molecular polarizability components and, hence, reliable anisotropy values. Nonorthogonal theory as formulated by Das and Duff [Phys. Rev. 168, 43 (1968)], assuming exact zero-order orbitals, was used for LiH. For practical reasons, the nitrogen molecule was treated by the fully self-consistent approach which does not distinguish orders of perturbation. The results for all six species are in very good agreement with experiment, reflecting both a reliable choice of polarization functions and, more significantly, the basic accuracy of the Hartree-Fock method for the static charge distributions, both unperturbed and perturbed by an electric field.", "date": "1973-03-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "58", "number": "6", "publisher": "Journal of Chemical Physics", "pagerange": "2397-2401", "id_number": "CaltechAUTHORS:GUTjcp73", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:GUTjcp73", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1063/1.1679518", "primary_object": { "basename": "GUTjcp73.pdf", "url": "https://authors.library.caltech.edu/records/zyp9c-jhw54/files/GUTjcp73.pdf" }, "resource_type": "article", "pub_year": "1973", "author_list": "Gutschick, Vincent P. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/rz6q1-kp552", "eprint_id": 32896, "eprint_status": "archive", "datestamp": "2023-08-19 08:25:14", "lastmod": "2023-10-18 16:28:38", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Wagner-A-F", "name": { "family": "Wagner", "given": "Albert F." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Quantum mechanical calculations of rotational-vibrational scattering in homonuclear diatom-atom collisions", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1973 The American Institute of Physics.\nReceived 10 September 1971.\nWe thank Dr. Robert J. Gordon for helpful discussions\nand the use of his JWKB phase shift computer\nprogram.\nAlfred P. Sloan Foundation Fellow.\nContribution No. 4331.\n\nPublished - WAGjcp73a.pdf
", "abstract": "Most calculations of the vibrational scattering of diatom-atom collisions use the breathing sphere approximation (BSA) of orientation averaging the intermolecular potential. The resulting angularly symmetric\npotential can not cause rotational scattering. We determine the error introduced by the BSA into observables of the vibrational scattering of low-energy homonuclear diatom-atom collisions by comparing two quantum mechanical calculations, one with the BSA and the other with the full angularly asymmetric intermolecular potential. For \u00b7reasons of economy the rotational scattering of the second calculation is restricted by the use of special incomplete channel sets in the expansion of the scattering wavefunction.\nThree representative collision systems are studied: H_2-Ar, O_2-He, and I_2-He. From our calculations, we\nreach two conclusions. First, the BSA can be used to analyze accurately experimental measurements of\nvibrational scattering. Second, measurements most sensitive to the symmetric part of the intermolecular\npotential are, in order, elastic cross sections, inelastic cross sections, and inelastic differential cross sections.\nElastic differential cross sections are sensitive to the potential only if the collision is \"sticky,\" with scattering\nover a wide range of angles; I_2-He is such a collision. Otherwise the potential sensitivity of elastic differential\ncross sections is concentrated in the experimentally difficult region of very small angle scattering.", "date": "1973-03-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "58", "number": "6", "publisher": "American Institute of Physics", "pagerange": "2604-2620", "id_number": "CaltechAUTHORS:20120802-152512897", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120802-152512897", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Alfred P. Sloan Foundation" } ] }, "other_numbering_system": { "items": [ { "id": "4331", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.1679543", "primary_object": { "basename": "WAGjcp73a.pdf", "url": "https://authors.library.caltech.edu/records/rz6q1-kp552/files/WAGjcp73a.pdf" }, "resource_type": "article", "pub_year": "1973", "author_list": "Wagner, Albert F. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/hdy1w-tf632", "eprint_id": 33047, "eprint_status": "archive", "datestamp": "2023-08-19 08:20:34", "lastmod": "2023-10-18 18:44:04", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Shibuya-T-I", "name": { "family": "Shibuya", "given": "Tai-Ichi" } }, { "id": "Rose-J", "name": { "family": "Rose", "given": "John" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Equations-of-motion method including renormalization and double-excitation mixing", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1973 The American Institute of Physics.\n\nReceived 20 August 1971.\n\nWork supported in part by a grant from the National Science\nFoundation.\n\nPublished - SHIjcp73.pdf
", "abstract": "The equations\u2010of\u2010motion method is discussed as an approach to calculating excitation energies and transition moments directly. The proposed solution [T. Shibuya and V. McKoy, Phys. Rev. A 2, 2208 (1970)] of these equations is extended in two ways. First we include the proper renormalization of the equations with respect to the ground state particle\u2010hole densities. We then show how to include the effects of two\u2010particle\u2010hole components in excited states which are primarily single\u2010particle\u2010hole states. This is seen to be equivalent to a single\u2010particle\u2010hole theory with a normalized interaction. Applications to various diatomic and polyatomic molecules indicate that the theory can predict excitation energies and transition moments accurately and economically.", "date": "1973-01-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "58", "number": "2", "publisher": "American Institute of Physics", "pagerange": "500-507", "id_number": "CaltechAUTHORS:20120809-105141718", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120809-105141718", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" } ] }, "other_numbering_system": { "items": [ { "id": "4317", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.1679230", "primary_object": { "basename": "SHIjcp73.pdf", "url": "https://authors.library.caltech.edu/records/hdy1w-tf632/files/SHIjcp73.pdf" }, "resource_type": "article", "pub_year": "1973", "author_list": "Shibuya, Tai-Ichi; Rose, John; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/911sd-18k52", "eprint_id": 10805, "eprint_status": "archive", "datestamp": "2023-08-22 00:19:47", "lastmod": "2023-10-16 23:06:50", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rose-J-B", "name": { "family": "Rose", "given": "John" } }, { "id": "Shibuya-T", "name": { "family": "Shibuya", "given": "Tai-ichi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Application of the equations-of-motion method to the excited states of N2, CO, and C2H4", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91973 The American Institute of Physics. \n\nReceived 21 January 1972. \n\nWork supported by the National Science Foundation. \n\n[V.M. was an ]Alfred P. Sloan Foundation Fel1ow. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 4405.", "abstract": "We have used the equations-of-motion method to study various states of N2, CO, and ethylene. In this approach one attempts to calculate excitation energies directly as opposed to solving Schr\u00f6dinger's equation separately for the absolute energies and wavefunctions. We have found that by including both single particle-hole and two particle-hole components in the excitation operators we can predict the excitation frequencies of all the low-lying states of these three molecules to within about 10% of the observed values and the typical error is only half this. The calculated oscillator strengths are also in good agreement with experiment. The method is economical, requiring far less computation time than alternative procedures.", "date": "1973-01-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "58", "number": "1", "publisher": "Journal of Chemical Physics", "pagerange": "74-83", "id_number": "CaltechAUTHORS:ROSjcp73", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:ROSjcp73", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1063/1.1678955", "primary_object": { "basename": "ROSjcp73.pdf", "url": "https://authors.library.caltech.edu/records/911sd-18k52/files/ROSjcp73.pdf" }, "resource_type": "article", "pub_year": "1973", "author_list": "Rose, John; Shibuya, Tai-ichi; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/y6588-4wt17", "eprint_id": 33024, "eprint_status": "archive", "datestamp": "2023-08-19 08:19:48", "lastmod": "2023-10-18 18:42:35", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rose-J", "name": { "family": "Rose", "given": "John" } }, { "id": "Shibuya-T", "name": { "family": "Shibuya", "given": "Tai-ichi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Application of the equations-of-motion method to the excited states of N_2, CO, and C_2H_4", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1973 The American Institute of Physics. Received 21 January 1972. Work supported by the National Science Foundation.\n\nPublished - ROSjcp73.pdf
", "abstract": "We have used the equations\u2010of\u2010motion method to study various states of N_2, CO, and ethylene. In this approach one attempts to calculate excitation energies directly as opposed to solving Schr\u00f6dinger's equation separately for the absolute energies and wavefunctions. We have found that by including both single particle\u2010hole and two particle\u2010hole components in the excitation operators we can predict the excitation frequencies of all the low\u2010lying states of these three molecules to within about 10% of the observed values and the typical error is only half this. The calculated oscillator strengths are also in good agreement with experiment. The method is economical, requiring far less computation time than alternative procedures.", "date": "1973-01-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "58", "number": "1", "publisher": "American Institute of Physics", "pagerange": "74-83", "id_number": "CaltechAUTHORS:20120808-135927435", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120808-135927435", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" } ] }, "other_numbering_system": { "items": [ { "id": "4405", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.1678955", "primary_object": { "basename": "ROSjcp73.pdf", "url": "https://authors.library.caltech.edu/records/y6588-4wt17/files/ROSjcp73.pdf" }, "resource_type": "article", "pub_year": "1973", "author_list": "Rose, John; Shibuya, Tai-ichi; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/advd0-1gy94", "eprint_id": 10679, "eprint_status": "archive", "datestamp": "2023-08-22 00:11:15", "lastmod": "2023-10-16 23:02:15", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Rose-J-B", "name": { "family": "Rose", "given": "John B." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Applicability of SCF Theory to Some Open-Shell States of CO, N2, and O2", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91971 The American Institute of Physics. \n\nReceived 2 August 1971. \n\nWe thank Mr. W.J. Hunt for providing the open-shell SCF programs and for his assistance in using them. One of us (J.B.R.) also thanks Mr. Vincent Gutschick for computational assistance. \n\nWork supported in part by the National Science Foundation. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 4305.", "abstract": "By working with the real functions pix and piy instead of pi+ and pi\u2013, we show how to express the SCF Hamiltonians for the Sigma states of the configurations (piu)3(pig),(piu)3(pig)3, and (1pi)3 (2pi) of diatomic molecules in terms of the Coulomb and exchange operators only. With these results, we have used conventional SCF programs to solve for the wavefunctions of many interesting states of N2, O2, and CO, e.g., the B 3Sigmau\u2013 state of O2. For many states, the SCF results are in good agreement with experiment. However, SCF theory runs into serious trouble if electron correlation is important in determining the relative locations of excited states.", "date": "1971-12-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "55", "number": "12", "publisher": "Journal of Chemical Physics", "pagerange": "5435-5441", "id_number": "CaltechAUTHORS:ROSjcp71", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:ROSjcp71", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1063/1.1675705", "primary_object": { "basename": "ROSjcp71.pdf", "url": "https://authors.library.caltech.edu/records/advd0-1gy94/files/ROSjcp71.pdf" }, "resource_type": "article", "pub_year": "1971", "author_list": "Rose, John B. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/x7x6x-qt622", "eprint_id": 33099, "eprint_status": "archive", "datestamp": "2023-08-19 07:24:23", "lastmod": "2023-10-18 18:47:30", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Shibuya-T-I", "name": { "family": "Shibuya", "given": "Tai-Ichi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Application of the RPA and Higher RPA to the V and T States of Ethylene", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1971 American Institute of Physics. Received 24 August 1970. We thank Dr. Thomas Dunning for carrying out the \ncalculations discussed in Sec. VII and providing many\nresults and computer programs needed in the TDA and\nRPA calculations. One of us (T.S.) would like to thank\nDr. Carl Wulfman of the University of the Pacific for\nhelpful discussions. Alfred P. Sloan Foundation Fellow.\nContribution No. 4122.\n\nPublished - SHIjcp71.pdf
", "abstract": "We have applied our proposed higher random\u2010phase approximation (HRPA) to the T and V states of ethylene. In the HRPA, unlike the RPA, one solves for the excitation frequencies and the ground\u2010state correlations self\u2010consistently. We also develop a simplified scheme (SHRPA) for solving the equations of the HRPA, using only molecular integrals sufficient for the usual RPA calculations. The HRPA removes the triplet instability which often occurs in the RPA. The excitation energy for the N\u200a\u2192\u200aT transition is now in good agreement with experiment. The N\u200a\u2192\u200aV transition energy increases by 15% over its RPA Value. The N\u200a\u2192\u200aV oscillator strength changes only very slightly. These results are also useful in explaining the appearance and ordering of states obtained in recent direct open\u2010shell SCF calculations.", "date": "1971-02-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "54", "number": "4", "publisher": "American Institute of Physics", "pagerange": "1738-1751", "id_number": "CaltechAUTHORS:20120810-130411849", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120810-130411849", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Alfred P. Sloan Research Fellowship" } ] }, "other_numbering_system": { "items": [ { "id": "4122", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.1675081", "primary_object": { "basename": "SHIjcp71.pdf", "url": "https://authors.library.caltech.edu/records/x7x6x-qt622/files/SHIjcp71.pdf" }, "resource_type": "article", "pub_year": "1971", "author_list": "Shibuya, Tai-Ichi and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/tnnhh-1ke12", "eprint_id": 11274, "eprint_status": "archive", "datestamp": "2023-08-22 00:03:55", "lastmod": "2023-10-16 23:41:21", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Betts-T-C", "name": { "family": "Betts", "given": "Timothy" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Rydberg States of Diatomic and Polyatomic Molecules Using Model Potentials", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91971 American Institute of Physics. \n\nReceived 14 August 1970. \n\nWe acknowledge the advice and assistance of Dr. Nicholas Winter at various stages of this work. \n\n[V.M. was an] Alfred P. Sloan Foundation Fellow. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 4118.\n\nPublished - BETjcp71.pdf
", "abstract": "We have used a simple model potential to calculate Rydberg series in N2, O2, CO, NO, ethylene, and benzene. The model potential for a molecule is taken as the sum of atomic potentials, which are calibrated to atomic data and contain no further parameters. Our results agree with experimentally measured values to within 5%\u201310% in all cases. We apply our results to several unresolved problems connected with the above molecules and indicate some of the applications which we foresee for model calculations.", "date": "1971-01-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "54", "number": "1", "publisher": "American Institute of Physics", "pagerange": "113-123", "id_number": "CaltechAUTHORS:BETjcp71", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:BETjcp71", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Alfred P. Sloan Foundation" } ] }, "other_numbering_system": { "items": [ { "id": "4118", "name": "Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.1674579", "primary_object": { "basename": "BETjcp71.pdf", "url": "https://authors.library.caltech.edu/records/tnnhh-1ke12/files/BETjcp71.pdf" }, "resource_type": "article", "pub_year": "1971", "author_list": "Betts, Timothy and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/a2q53-bdj72", "eprint_id": 6317, "eprint_status": "archive", "datestamp": "2023-08-22 00:02:20", "lastmod": "2023-10-16 20:15:59", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Shibuya-T-I", "name": { "family": "Shibuya", "given": "Tai-Ichi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Higher Random-Phase Approximation as an Approximation to the Equations of Motion", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91970 The American Physical Society \n\nReceived 10 June 1970 \n\nArthur Amos Noyes Laboratory of Chemical Physics Contribution No. 4071.", "abstract": "Starting from the equations of motion expressed as ground-state expectation values, we have derived a higher-order random-phase approximation (RPA) for excitation frequencies of low-lying states. The matrix elements in the expectation value are obtained up to terms linear in the ground-state correlation coefficients. We represent the ground state as eU|HF\u3009, where U is a linear combination of two particle-hole operators, and |HF\u3009 is the Hartree-Fock ground state. We then retain terms only up to those linear in the correlation coefficients in the equation determining the ground state. This equation and that for the excitation energy are then solved self-consistently. We do not make the quasiboson approximation in this procedure, and explicitly discuss the overcounting characteristics of this approximation. The resulting equations have the same form as those of the RPA, but this higher RPA removes many deficiencies of the RPA.", "date": "1970-12-01", "date_type": "published", "publication": "Physical Review A", "volume": "2", "number": "6", "publisher": "Physical Review A", "pagerange": "2208-2218", "id_number": "CaltechAUTHORS:SHIpra70", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:SHIpra70", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.2.2208", "primary_object": { "basename": "SHIpra70.pdf", "url": "https://authors.library.caltech.edu/records/a2q53-bdj72/files/SHIpra70.pdf" }, "resource_type": "article", "pub_year": "1970", "author_list": "Shibuya, Tai-Ichi and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/jzv7t-3tt77", "eprint_id": 33137, "eprint_status": "archive", "datestamp": "2023-08-19 07:17:09", "lastmod": "2023-10-18 18:50:03", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winter-N-W", "name": { "family": "Winter", "given": "Nicholas W." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Numerical Solution of the (1s1s) and (1s2s) Hydrogenic Pair Equations", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1970 The American Physical Society.\n\nReceived 7 May 1970; published in the issue dated December 1970.\n\nPublished - WINpra70b.pdf
", "abstract": "The pair functions which determine the exact first-order wave function for the ground state of the three-electron atom have been found with the matrix finite-difference method. The second- and third-order energies for the (1s1s)^1S, (1s2s)^3S, and (1s2s)^1S states of the two-electron atom are presented along with contour and perspective plots of the pair functions.", "date": "1970-12", "date_type": "published", "publication": "Physical Review A", "volume": "2", "number": "6", "publisher": "American Physical Society", "pagerange": "2219-2231", "id_number": "CaltechAUTHORS:20120813-141051912", "issn": "1050-2947", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120813-141051912", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.2.2219", "primary_object": { "basename": "WINpra70b.pdf", "url": "https://authors.library.caltech.edu/records/jzv7t-3tt77/files/WINpra70b.pdf" }, "resource_type": "article", "pub_year": "1970", "author_list": "Winter, Nicholas W. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/m4b4q-c2v60", "eprint_id": 3088, "eprint_status": "archive", "datestamp": "2023-08-22 00:00:39", "lastmod": "2023-10-16 15:36:33", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Shibuya-T", "name": { "family": "Shibuya", "given": "Tai-ichi" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Application of a higher RPA to a model pi-electron system", "ispublished": "pub", "full_text_status": "public", "note": "Copyright \u00a9 1970 American Institute of Physics. \n\nReceived 11 May 1970.", "abstract": "We have applied a proposed higher-order random phase approximation (RPA) to the simple model system of two pi electrons in the double bond of ethylene. The higher-order RPA removes some difficulties involved in the usual RPA, but retains the form of the RPA equations. To derive the higher RPA we retain all terms linear in the ground state correlation coefficients in the equations of motion for the excitation energy and in the equation determining the ground state. These equations are solved self-consistently and are simpler to handle than a configuration interaction solution in a realistic example. We do not use the quasiboson approximation.", "date": "1970-10-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "53", "number": "8", "publisher": "Journal of Chemical Physics", "pagerange": "3308-3314", "id_number": "CaltechAUTHORS:SHIjcp70", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:SHIjcp70", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1063/1.1674482", "primary_object": { "basename": "SHIjcp70.pdf", "url": "https://authors.library.caltech.edu/records/m4b4q-c2v60/files/SHIjcp70.pdf" }, "resource_type": "article", "pub_year": "1970", "author_list": "Shibuya, Tai-ichi and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/e2mtw-kph68", "eprint_id": 11140, "eprint_status": "archive", "datestamp": "2023-08-21 23:59:21", "lastmod": "2023-10-16 23:18:20", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Basch-H", "name": { "family": "Basch", "given": "Harold" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Interpretation of Open-Shell SCF Calculations on the T and V States of Ethylene", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91970 American Institute of Physics. \n\nReceived 2 March 1970. \n\nThe authors would like to thank Dr. M. Krauss, Dr. M.B. Robin, Dr. A.J. Merer, and Dr. K. Morokuma for useful and stimulating discussions. We would also like to thank Dr. M. Krauss, Dr. M.B. Robin, Dr. K. Morokuma, Dr. K.J. Miller, Dr. R. McDiarmid, Dr. D. Neumann, and Dr. J.L. Whitten for access to their work prior to publication. The comments of the referees were very helpful and these are gratefully acknowledged.\n\nPublished - BASjcp70.pdf
", "abstract": "Self-consistent field calculations are reported on (planar and perpendicular geometric conformers of) the lowest energy triplet and singlet (pi,pi*) orbital configurations of ethylene, which are usually identified with the spectroscopic T and V states, respectively. For the planar conformation the calculation predicts a V state with the characteristics of a Rydberg state, but a T state of expected valence-shell character. The pi* orbital is much too large and the internuclear distance too small for the calculated V state, but are as expected for the T state. It is concluded that the calculated result for the supposed V state in the planar conformation is spurious due to the inadequacy of the Hartree\u2013Fock single-configuration theory. The supposed V state here calculated may be identified with a Rydberg state which has been observed spectroscopically at ~ 1.4 eV higher energy than the V state in the optical spectrum. For the perpendicular conformation, the calculations yield resonable results for both the T and V states. Calculations also have been carried out on a singlet (sigma,pi*) state for planar ethylene; here the size of the pi* orbital is reasonable.", "date": "1970-09-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "53", "number": "5", "publisher": "American Institute of Physics", "pagerange": "1628-1637", "id_number": "CaltechAUTHORS:BASjcp70", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:BASjcp70", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1063/1.1674235", "primary_object": { "basename": "BASjcp70.pdf", "url": "https://authors.library.caltech.edu/records/e2mtw-kph68/files/BASjcp70.pdf" }, "resource_type": "article", "pub_year": "1970", "author_list": "Basch, Harold and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/5ndwy-ncy69", "eprint_id": 62157, "eprint_status": "archive", "datestamp": "2023-08-19 07:11:19", "lastmod": "2023-10-25 16:54:41", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winter-N-W", "name": { "family": "Winter", "given": "Nicholas W." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Laferri\u00e8re-A", "name": { "family": "Laferri\u00e8re", "given": "Arthur" } } ] }, "title": "Solution of the Hartree-Fock first-order equation for the helium atom", "ispublished": "pub", "full_text_status": "restricted", "note": "\u00a9 1970 Elsevier B.V. \n\nReceived 26 May 1970.", "abstract": "The first-order equation for the ground state of the helium atom has been solved numerically. The perturbation energies and several one-electron properties are presented and compared to variational results. Since the method is not variational, the first-order solutions for excited states can be obtained easily with this approach.", "date": "1970-08-01", "date_type": "published", "publication": "Chemical Physics Letters", "volume": "6", "number": "3", "publisher": "Elsevier", "pagerange": "175-179", "id_number": "CaltechAUTHORS:20151117-105210937", "issn": "0009-2614", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151117-105210937", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1016/0009-2614(70)80210-X", "resource_type": "article", "pub_year": "1970", "author_list": "Winter, Nicholas W.; McKoy, Vincent; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/nqcjx-ym129", "eprint_id": 5216, "eprint_status": "archive", "datestamp": "2023-08-21 23:57:56", "lastmod": "2023-10-16 19:05:56", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winter-N-W", "name": { "family": "Winter", "given": "Nicholas W." } }, { "id": "Laferri\u00e8re-A", "name": { "family": "Laferri\u00e8re", "given": "Arthur" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Numerical solution of the two-electron Schr\u00f6dinger equation", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91970 The American Physical Society. \n\nReceived 15 January 1970. \n\nWork based on a thesis submitted by N. W. Winter in partial fulfillment of the requirements for the degree of Doctor of Philosophy in Chemistry, California Institute of Technology.", "abstract": "Numerical solutions to the S-limit equations for the helium ground state, excited triplet state, and the hydride-ion ground state are obtained with the second and fourth difference approximations. The results for the ground states are superior to previously reported values. The coupled equations resulting from the partial-wave expansion of the exact helium atom wave function are solved giving accurate S,P,D,F, and G limits. The G limit is -2.903 51 a.u., compared to the exact value of the energy of -2.903 72 a.u.", "date": "1970-07-01", "date_type": "published", "publication": "Physical Review A", "volume": "2", "number": "1", "publisher": "Physical Review A", "pagerange": "49-60", "id_number": "CaltechAUTHORS:WINpra70a", "issn": "0556-2791", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:WINpra70a", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1103/PhysRevA.2.49", "primary_object": { "basename": "WINpra70a.pdf", "url": "https://authors.library.caltech.edu/records/nqcjx-ym129/files/WINpra70a.pdf" }, "resource_type": "article", "pub_year": "1970", "author_list": "Winter, Nicholas W.; Laferri\u00e8re, Arthur; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/wdhyp-vnf64", "eprint_id": 3928, "eprint_status": "archive", "datestamp": "2023-08-21 23:56:29", "lastmod": "2023-10-16 16:13:26", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Gutschick-V-P", "name": { "family": "Gutschick", "given": "Vincent P." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Diestler-D-J", "name": { "family": "Diestler", "given": "Dennis J." } } ] }, "title": "Calculation of transition probabilities for collinear atom\u2013diatom and diatom\u2013diatom collisions with Lennard-Jones interaction", "ispublished": "pub", "full_text_status": "public", "note": "\u00a91970 American Institute of Physics. \n\nReceived 10 March 1969. \n\nOne of us (D. D.) wishes to thank the California Institute of Technology for its hospitality. We would like to thank A. Wagner, N. W. Winter, and D. G. Truhlar of the California Institute of Technology for helpful discussions. We are particularly grateful to Merle E. Riley, presently at the Harvard College Observatory, for a thorough and helpful criticism of the manuscript and for other suggestions.", "abstract": "Numerical integration of the close coupled scattering equations is performed to obtain vibrational transition probabilities for three models of the electronically adiabatic H2-H2 collision. All three models use a Lennard-Jones interaction potential between the nearest atoms in the collision partners. The results are analyzed for some insight into the vibrational excitation process, including the effects of anharmonicities in the molecular vibration and of the internal structure (or lack of it) in one of the molecules. Conclusions are drawn on the value of similar model calculations. Among them is the conclusion that the replacement of earlier and simpler models of the interaction potential by the Lennard-Jones potential adds very little realism for all the complication it introduces.", "date": "1970-05-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "52", "number": "9", "publisher": "Journal of Chemical Physics", "pagerange": "4807-4817", "id_number": "CaltechAUTHORS:GUTjcp70", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:GUTjcp70", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1063/1.1673716", "primary_object": { "basename": "GUTjcp70.pdf", "url": "https://authors.library.caltech.edu/records/wdhyp-vnf64/files/GUTjcp70.pdf" }, "resource_type": "article", "pub_year": "1970", "author_list": "Gutschick, Vincent P.; McKoy, Vincent; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/f0qc2-q4005", "eprint_id": 33666, "eprint_status": "archive", "datestamp": "2023-08-19 06:14:15", "lastmod": "2023-10-18 20:32:38", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winter-N-W", "name": { "family": "Winter", "given": "N. W." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Numerical One-Center Calculation of the ns\u2013\u03c3 Rydberg Series of H_2^+", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1968 American Institute of Physics.\nReceived 6 May 1968.\n\nPublished - WINjcp68b.pdf
", "abstract": "We have calculated the energies and quantum defects\nfor the lowest eight s-\u03c3 states of H_2^+ using the first-order\nperturbation theory.", "date": "1968-11-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "49", "number": "10", "publisher": "American Institute of Physics", "pagerange": "4728-4730", "id_number": "CaltechAUTHORS:20120829-124753368", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120829-124753368", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "other_numbering_system": { "items": [ { "id": "3764", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.1669948", "primary_object": { "basename": "WINjcp68b.pdf", "url": "https://authors.library.caltech.edu/records/f0qc2-q4005/files/WINjcp68b.pdf" }, "resource_type": "article", "pub_year": "1968", "author_list": "Winter, N. W. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/6ezxe-00q37", "eprint_id": 12244, "eprint_status": "archive", "datestamp": "2023-08-21 23:45:26", "lastmod": "2023-10-17 16:38:06", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Dunning-T-H-Jr", "name": { "family": "Dunning", "given": "Thomas H., Jr." } }, { "id": "Winter-N-W", "name": { "family": "Winter", "given": "Nicholas W." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Formaldehyde Molecule in a Gaussian Basis. One-Electron Properties", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1968 American Institute of Physics. \n\nReceived 27 May 1968. \n\nThe authors wish to thank Dr. M. Geller of the Jet Propulsion Laboratories for his help with the NYU Gaussian Properties Program and Dr. R.M. Pitzer and Mr. S. Aung for their help with the Caltech Slater Properties Program. We also wish to thank Dr. R.M. Pitzer, Dr. W.E. Palke, Dr. W.A. Goddard, Dr. S.I. Chan, and Mr. D.G. Truhler for numerous discussions related to the work presented in this paper. The cooperation of Dr. J.H. Letcher, Dr. J.R. Van Wazer, and Dr. M.L. Unland of Monsanto Company, St. Louis, Mo., was greatly appreciated. \n\n[T.H.D., Jr., was a] National Science Foundation Fellow, 1965-1968. \n\n[N.W.W. was a] National Science Foundation Trainee, 1965-1968. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 3690.\n\nPublished - DUNjcp68b.pdf
", "abstract": "Numerous one-electron properties of the formaldehyde molecule have been calculated using Hartree\u2013Fock\u2013Roothaan wavefunctions obtained from three different basis sets: an unoptimized minimum basis set of Slater orbitals, a (73/2) Gaussian basis set, and a (95/3) Gaussian basis set. Comparison of the calculated and experimental values is made whenever possible, the agreement in most cases being satisfactory. Use of the more flexible Gaussian wavefunctions results in significant improvements in many of the properties. Consideration of the atoms shows that no appreciable error arises from the use of Gaussian orbitals as expansion functions for the solution of the Hartree\u2013Fock equations. Even though the best wavefunction is near the (sp) limit, some properties (such as the dipole moment and forces) are still inadequately described. Such a basis set is just not sufficient to describe the polarizations of the atoms caused by molecular formation. Inclusion of d orbitals in the basis set should substantially improve such properties.", "date": "1968-11-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "49", "number": "9", "publisher": "American Institute of Physics", "pagerange": "4128-4140", "id_number": "CaltechAUTHORS:DUNjcp68b", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:DUNjcp68b", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "National Science Foundation" } ] }, "other_numbering_system": { "items": [ { "id": "3690", "name": "Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.1670727", "primary_object": { "basename": "DUNjcp68b.pdf", "url": "https://authors.library.caltech.edu/records/6ezxe-00q37/files/DUNjcp68b.pdf" }, "resource_type": "article", "pub_year": "1968", "author_list": "Dunning, Thomas H., Jr.; Winter, Nicholas W.; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/k4ph5-whv93", "eprint_id": 33707, "eprint_status": "archive", "datestamp": "2023-08-19 06:07:44", "lastmod": "2023-10-18 20:35:32", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Winter-N-W", "name": { "family": "Winter", "given": "N. W." } } ] }, "title": "Numerical Solution of Quantum-Mechanical Pair Equations", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1968 American Institute of Physics.\nReceived 26 January 1968.\nSupported in part by a grant from the NSF (GP 6965).\n\nPublished - MCKjcp68.pdf
", "abstract": "We discuss and illustrate the numerical solution of the differential equation satisfied by the first\u2010order pair functions of Sinano\u011flu. An expansion of the pair function in spherical harmonics and the use of finite difference methods convert the differential equation into a set of simultaneous equations. Large systems of such equations can be solved economically. The method is simple and straightforward, and we have applied it to the first\u2010order pair function for helium with 1\u200a/\u200ar_(12) as the perturbation. The results are accurate and encouraging, and since the method is numerical they are indicative of its potential for obtaining atomic\u2010pair functions in general.", "date": "1968-06-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "48", "number": "12", "publisher": "American Institute of Physics", "pagerange": "5514-5523", "id_number": "CaltechAUTHORS:20120830-124214819", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120830-124214819", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "GP-6965" } ] }, "other_numbering_system": { "items": [ { "id": "3642", "name": "Caltech Gates and Crellin Laboratories of Chemistry" } ] }, "doi": "10.1063/1.1668249", "primary_object": { "basename": "MCKjcp68.pdf", "url": "https://authors.library.caltech.edu/records/k4ph5-whv93/files/MCKjcp68.pdf" }, "resource_type": "article", "pub_year": "1968", "author_list": "McKoy, Vincent and Winter, N. W." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/m4dgv-6ng29", "eprint_id": 12245, "eprint_status": "archive", "datestamp": "2023-08-21 23:42:54", "lastmod": "2023-10-17 16:38:09", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Dunning-T-H-Jr", "name": { "family": "Dunning", "given": "Thomas H., Jr." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Nonempirical Calculations on Excited States: The Formaldehyde Molecule", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1968 American Institute of Physics. \n\nReceived 1 November 1967. \n\nWe wish to thnak Dr. R.M.Pitzer and Mr. Soe Aung for the results of the LCAO-MO-SCF calculation on formaldehyde and Dr. W.E. Palke and Dr. W.A. Goddard for numerous helpful discussions. One of us (T.H.D.) thanks the National Science Foundation for fellowship support. This work was supported in part by a grant from the NSF (GP 6965). \n\n[T.H.D., Jr. was a] National Science Foundation Predoctoral Fellow, 1965-1968. \n\nArthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 3593.\n\nPublished - DUNjcp68a.pdf
", "abstract": "A series of calculations on the excited states of formaldehyde using excitation operator techniques are presented. As in ethylene, the effect of sigma\u2013pi interaction on the \"pi-->pi*\"(1A1) excitation is rather large, decreasing the calculated excitation energy from 14.89 to 12.03 eV and the oscillator strength from 1.01 to 0.30. The coupling has little effect on the corresponding triplet state (3A1). The next higher approximation reduces the excitation energy to 11.22 eV and the oscillator strength to 0.21. The effect of the coupling on the \"n-->pi*\"(1,3A2) excitations is not as large as that for the 1A1 state, lowering the excitation energies for both the singlet and triplet by ~0.5 eV. Similar results were obtained for the \"sigma-->pi*\"(1,3B1) excitations. Trends are observed in calculations on corresponding states in ethylene and formaldehyde. Numerous one-electron properties are calculated for the excited states. The results are in moderate agreement with experiment; a major source of error probably arises from the use of an unoptimized, minimum basis set LCAO(STO)\u2013MO\u2013SCF wavefunction.", "date": "1968-06-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "48", "number": "11", "publisher": "American Institute of Physics", "pagerange": "5263-5270", "id_number": "CaltechAUTHORS:DUNjcp68a", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:DUNjcp68a", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "National Science Foundation", "grant_number": "GP 6965" } ] }, "other_numbering_system": { "items": [ { "id": "3593", "name": "Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.1668203", "primary_object": { "basename": "DUNjcp68a.pdf", "url": "https://authors.library.caltech.edu/records/m4dgv-6ng29/files/DUNjcp68a.pdf" }, "resource_type": "article", "pub_year": "1968", "author_list": "Dunning, Thomas H., Jr. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/vn1m1-hp631", "eprint_id": 10497, "eprint_status": "archive", "datestamp": "2023-08-21 23:41:59", "lastmod": "2023-10-16 22:54:02", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Diestler-D-J", "name": { "family": "Diestler", "given": "Dennis J." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Quantum-Mechanical Treatment of Inelastic Collisions. I. General Theory and Application to Nonreactive Collisions", "ispublished": "pub", "full_text_status": "public", "note": "Copyright \u00a9 1968 American Institute of Physics. \n\nReceived 18 October 1967. \n\nWe wish to thank Dr. Merle E. Riley and Professor Aron Kuppermann for numerous helpful discussions. \n\n[D.J.D. was an] NSF Predoctoral Fellow 1964-1967. This paper is based on part of the thesis D.J.D. submitted in partial fulfillment of the requirements for the degree of Doctor of Philosophy at the California Institute of Technology. \n\nGates and Crellin Laboratories of Chemistry, Contribution No. 3596.", "abstract": "A general method for the quantum-mechanical treatment of the inelastic collision of composite particles is presented. The method, which is applicable to both nonreactive and reactive collisions, consists of constructing the total stationary scattering wavefunction describing the collision as a linear combination of linearly independent functions which satisfy the Sch\u00f6dinger equation and also arbitrary boundary conditions specified in the asymptotic region. The formalism is developed for nonreactive collisions using a collinear model to simplify the mathematical treatment. In this paper, it is applied to two examples of impulsive collisions. In one case, for which a comparison is possible, calculated transition probabilities agree well with previously published values.", "date": "1968-04-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "48", "number": "7", "publisher": "Journal of Chemical Physics", "pagerange": "2941-2950", "id_number": "CaltechAUTHORS:DIEjcp68a", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:DIEjcp68a", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1063/1.1669557", "primary_object": { "basename": "DIEjcp68a.pdf", "url": "https://authors.library.caltech.edu/records/vn1m1-hp631/files/DIEjcp68a.pdf" }, "resource_type": "article", "pub_year": "1968", "author_list": "Diestler, Dennis J. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/wm1ze-n8y30", "eprint_id": 10498, "eprint_status": "archive", "datestamp": "2023-08-21 23:42:04", "lastmod": "2023-10-16 22:54:04", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Diestler-D-J", "name": { "family": "Diestler", "given": "Dennis J." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Quantum-Mechanical Treatment of Inelastic Collisions. II. Exchange Reactions", "ispublished": "pub", "full_text_status": "public", "note": "Copyright \u00a9 1968 American Institute of Physics. \n\nReceived 27 October 1967. \n\n[D.J.D. was an] NSF Predoctoral Fellow 1964-1967. This paper is based on part of the thesis of DJD submitted in partial fulfillment of the requirements for the degree of Doctor of Philosophy at the California Institute of Technology. \n\nGates and Crellin Laboratories of Chemistry, Contribution No. 3590.", "abstract": "The theory for the quantum-mechanical treatment of inelastic collisions developed in the first paper of this series is extended to treat collinear, electronically adiabatic exchange reactions. The formalism is applied to three model potential energy surfaces for the exchange of identical particles. The calculated reaction probabilities are reasonable and two independent checks indicate that they are reliable.", "date": "1968-04-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "48", "number": "7", "publisher": "Journal of Chemical Physics", "pagerange": "2951-2959", "id_number": "CaltechAUTHORS:DIEjcp68b", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:DIEjcp68b", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1063/1.1669558", "primary_object": { "basename": "DIEjcp68b.pdf", "url": "https://authors.library.caltech.edu/records/wm1ze-n8y30/files/DIEjcp68b.pdf" }, "resource_type": "article", "pub_year": "1968", "author_list": "Diestler, Dennis J. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/sg9hy-1ke37", "eprint_id": 33651, "eprint_status": "archive", "datestamp": "2023-08-19 06:02:13", "lastmod": "2023-10-18 20:31:52", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Winter-N-W", "name": { "family": "Winter", "given": "N. W." } }, { "id": "Diestler-D", "name": { "family": "Diestler", "given": "Dennis" } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Numerical Solution of the S\u2010Limit Schr\u00f6dinger Equation", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1968 American Institute of Physics.\nReceived 8 November 1967.\nWe are grateful to Dr. William A. Goddard for helpful\ndiscussions. One of us (D.D.) wishes to thank the National Science Foundation for a pre-doctoral fellowship.\n\nPublished - WINjcp68a.pdf
", "abstract": "Numerical solutions to the S\u2010limit Schr\u00f6dinger equation have been obtained for He and Li^+. Using these the energy and the expectation values \u3008\u03a3r_i\u3009 and \u3008\u03a3r_(i^2)\u3009 were calculated and compared to the radial configuration interaction values. The results demonstrate that the direct numerical solution of many partial differential equations in chemical physics can be accomplished in a practical and straightforward manner.", "date": "1968-03-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "48", "number": "5", "publisher": "American Institute of Physics", "pagerange": "1879-1882", "id_number": "CaltechAUTHORS:20120829-105505237", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120829-105505237", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" } ] }, "other_numbering_system": { "items": [ { "id": "3608", "name": "Caltech Gates and Crellin Laboratories of Chemistry" } ] }, "doi": "10.1063/1.1668984", "primary_object": { "basename": "WINjcp68a.pdf", "url": "https://authors.library.caltech.edu/records/sg9hy-1ke37/files/WINjcp68a.pdf" }, "resource_type": "article", "pub_year": "1968", "author_list": "Winter, N. W.; Diestler, Dennis; et el." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/2cmrn-qga35", "eprint_id": 33211, "eprint_status": "archive", "datestamp": "2023-08-19 05:48:21", "lastmod": "2023-10-18 18:53:17", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Dunning-T-H", "name": { "family": "Dunning", "given": "Thom. H." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Nonempirical Calculations on Excited States: The Ethylene Molecule", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1967 American Institute of Physics.\nReceived 2 March 1967.\nWe wish to thank Dr. W. E. Palke and Professor\nW. N. Lipscomb for communication of results prior to\npublications and to acknowledge the use of the matrix\ndiagonalization routine of Mr. S. Persselin. One of us\n(T.H.D.) thanks the Woodrow Wilson Foundation for\nfellowship support.\n\nPublished - DUNjcp67.pdf
", "abstract": "A series of nonempirical calculations are reported on the excited states of the ethylene molecule using a recent minimum basis set LCAO MO SCF wavefunction. For the lowest excited singlet state of ethylene (^1B_(3u)) the coupling between the \u03c0 electrons and \u03c3 electrons is significant: the excitation energy being decreased from 11.98 to 10.17 eV and the oscillator strength from 1.03 to 0.73. This coupling has little effect on the triplet state. In the next higher approximation (the random\u2010phase approximation) the excitation energy is further decreased to 9.44 eV and the transition moment to 0.51. With the use of accurate LCAO MO SCF wavefunctions, it is felt that the methods presented here will provide a basis for the theoretical interpretation of electronic spectra.", "date": "1967-09-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "47", "number": "5", "publisher": "American Institute of Physics", "pagerange": "1735-1747", "id_number": "CaltechAUTHORS:20120815-113718356", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120815-113718356", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "Woodrow Wilson Foundation" } ] }, "other_numbering_system": { "items": [ { "id": "3527", "name": "Caltech Gates and Crellin Laboratories of Chemistry" } ] }, "doi": "10.1063/1.1712158", "primary_object": { "basename": "DUNjcp67.pdf", "url": "https://authors.library.caltech.edu/records/2cmrn-qga35/files/DUNjcp67.pdf" }, "resource_type": "article", "pub_year": "1967", "author_list": "Dunning, Thom. H. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/6xeec-t3777", "eprint_id": 61682, "eprint_status": "archive", "datestamp": "2023-08-19 05:46:05", "lastmod": "2023-10-25 15:39:27", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Diestler-D-J", "name": { "family": "Diestler", "given": "Dennis J." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Quantum Mechanics of One\u2010Dimensional Two\u2010Particle Models. Electrons Interacting in an Infinite Square Well", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1967 American Institute of Physics. \n\n(Received 14 November 1966) \n\nWe are grateful to Dr. Russell M. Pitzer and Dr. William A. Goddard for helpful discussions and also to Mr. Nicholas W. Winter for valuable discussions and assistance in some of the computations. We thank Mr. David Cartwright for providing the computer programs to generate the three-dimensional plots on Fig. 4. \n\nNational Science Foundation Predoctoral Fellow 1964-1967.\n\nPublished - 1.1711916.pdf
", "abstract": "Solutions of Schr\u00f6dinger's equation for the system of two particles bound in a one\u2010dimensional infinite square well and repelling each other with a Coulomb force are obtained by the method of finite differences. For the case of a 4.0\u2010a.u. well, the energy levels are shifted above those of the noninteracting\u2010particle model by as much as a factor of 4 although the excitation energies are only about 50% greater. The analytical form of the solutions is also obtained and it is shown that every eigenstate is doubly degenerate due to the \"pathological'' nature of the one\u2010dimensional Coulomb potential. This degeneracy is verified numerically by the finite\u2010difference method. The properties of the model system are compared with those of the free\u2010electron and hard\u2010sphere models; perturbation and variational treatments are also carried out using the hard\u2010sphere Hamiltonian as a zeroth\u2010order approximation. The lowest several finite\u2010difference eigenvalues converge from below with decreasing mesh size to energies below those of the \"best'' linear variational function consisting of hard\u2010sphere eigenfunctions. The finite\u2010difference solutions in general give expectation values and matrix elements more accurately than do the other approximations.", "date": "1967-07-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "47", "number": "2", "publisher": "American Institute of Physics", "pagerange": "454-467", "id_number": "CaltechAUTHORS:20151028-114741809", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114741809", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF Predoctoral Fellowship" } ] }, "other_numbering_system": { "items": [ { "id": "3434", "name": "Caltech Gates and Crellin Laboratories of Chemistry" } ] }, "doi": "10.1063/1.1711916", "primary_object": { "basename": "1.1711916.pdf", "url": "https://authors.library.caltech.edu/records/6xeec-t3777/files/1.1711916.pdf" }, "resource_type": "article", "pub_year": "1967", "author_list": "Diestler, Dennis J. and McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/jdd49-j2h36", "eprint_id": 61681, "eprint_status": "archive", "datestamp": "2023-08-19 05:43:59", "lastmod": "2023-10-25 15:39:24", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "Petersson-G-A", "name": { "family": "Petersson", "given": "G. A." } }, { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } } ] }, "title": "Application of Nonlinear Transformations to the Evaluation of Multicenter Integrals", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1967 American Institute of Physics. \n\n(Received 20 January 1967) \n\n\nWe thank Dr. R. M. Pitzer for many helpful discussions and for providing the necessary programs and integrals. We also thank the Division of Chemistry and Chemical Engineering of the California Institute of Technology for computing time. One of the authors (G.A.P.) thanks the NSF for maintenance support. \n\nNSF Summer Fellow.\n\nPublished - 1.1840553.pdf
", "abstract": "The evaluation of multicenter integrals is necessary for ab initio calculations. Expansion techniques give infinite series which must be summed. We have used several nonlinear sequence\u2010to\u2010sequence transformations to obtain more rapidly convergent series. The best of these transformations reduces the time necessary to evaluate some four\u2010center integrals by as much as 75%. This transformation improved the convergence of all of the twenty integrals we have treated.", "date": "1967-06-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "46", "number": "11", "publisher": "American Institute of Physics", "pagerange": "4362-4368", "id_number": "CaltechAUTHORS:20151028-114741549", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114741549", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" } ] }, "other_numbering_system": { "items": [ { "id": "3472", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.1840553", "primary_object": { "basename": "1.1840553.pdf", "url": "https://authors.library.caltech.edu/records/jdd49-j2h36/files/1.1840553.pdf" }, "resource_type": "article", "pub_year": "1967", "author_list": "Petersson, G. A. and McKoy, V." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/zmx18-r7019", "eprint_id": 61680, "eprint_status": "archive", "datestamp": "2023-08-19 05:38:18", "lastmod": "2023-10-25 15:39:22", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } }, { "id": "Musher-J-I", "name": { "family": "Musher", "given": "Jeremy I." } } ] }, "title": "Calculation of Nuclear Magnetic Shielding Constants in Two Simple Systems", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1967 American Institute of Physics. \n\n(Received 2 September 1966) \n\nThis research was supported in part by a grant from the National Science Foundation GP 5687. \n\nOne of us (V.M.) would like to acknowledge the hospitality of the Rockefeller University, where some of this work was performed.\n\nPublished - 1.1840830.pdf
", "abstract": "The nuclear magnetic shielding constants of two simple systems are calculated explicitly. These systems are (1) a nucleus \u03bc at a distance R from a hydrogenic atom of charge \u03b6e in the presence of an external electric field, and (2) a nucleus \u03bc of a hydrogenic atom of charge \u03b6e in the presence of a point charge at R with the result expanded in inverse powers of R. These calculations should prove useful in understanding the long\u2010range contributions of functional groups and neighboring molecules to observed chemical shifts of molecules.", "date": "1967-02-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "46", "number": "3", "publisher": "American Institute of Physics", "pagerange": "943-947", "id_number": "CaltechAUTHORS:20151028-114741297", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114741297", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "GP 5687" } ] }, "other_numbering_system": { "items": [ { "id": "3420", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.1840830", "primary_object": { "basename": "1.1840830.pdf", "url": "https://authors.library.caltech.edu/records/zmx18-r7019/files/1.1840830.pdf" }, "resource_type": "article", "pub_year": "1967", "author_list": "McKoy, Vincent and Musher, Jeremy I." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/3fab2-63d02", "eprint_id": 61679, "eprint_status": "archive", "datestamp": "2023-08-19 05:07:09", "lastmod": "2023-10-25 15:39:19", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Angular-Momentum Conditions for a Correlated Wavefunction", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1965 American Institute of Physics. \n\n(Received 21 April 1965)\n\nPublished - 1.1696978.pdf
", "abstract": "We obtain the conditions under which a correlation wavefunction containing pair correlation functions for the 2p^n electrons of C(3^P, ^1D, ^1S), N(^4S), O(^3P), and Ne will be an eigenfunction of the orbital and spin angular\u2010momentum operators. These pair functions contain quite general powers of electronic and interelectronic coordinates along with their variational parameters and should avoid the convergence difficulties of configuration interaction. In all these cases, except carbon which has just one pair of 2p electrons, one cannot obtain such a pair function, \u00fb_(ij)^(1), just by minimizing its pair energy, \u03b5\u0303(1)ij, alone; i.e., minimizing the variational parameters of a \u00fb_(ij)^(1). Minimization of one pair at a time corresponds to working with just a part of the correlation wavefunction which by itself cannot converge to the right symmetry state. One must minimize sums of pair energies by taking a correlation wavefunction containing enough pair functions so as to have the right symmetry. The sets of variational parameters in these different \u00fb_(ij)'s are not independent but are coupled. These symmetry requirements now make the determination of pair correlation functions quite a bit more difficult. In carbon (^3P), these conditions do not apply, but the \u00fb_(ij)^(1) of the 2p^2 electrons of the ^1D multiplet must be made orthogonal to the unoccupied orbitals of the open shell if it is to contain general powers of the interelectronic coordinate. This is in addition to the required orthogonality to occupied orbitals. We also obtain a form of the correlation wavefunction for 2p^2(^1S), a nonsingle\u2010determinant Hartree\u2014Fock (HF) state. This has not been previously known. We do this by applying the angular momentum stepdown operator to the correlation wavefunctions of multiplet states with single Slater determinant HF states and studying the resulting forms of the correlationwave function which, in turn, belong to some nonsingle\u2010determinant states of these multiplets.", "date": "1965-09-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "43", "number": "5", "publisher": "American Institute of Physics", "pagerange": "1605-1610", "id_number": "CaltechAUTHORS:20151028-114741058", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114741058", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "other_numbering_system": { "items": [ { "id": "3234", "name": "Caltech Arthur Amos Noyes Laboratory of Chemical Physics" } ] }, "doi": "10.1063/1.1696978", "primary_object": { "basename": "1.1696978.pdf", "url": "https://authors.library.caltech.edu/records/3fab2-63d02/files/1.1696978.pdf" }, "resource_type": "article", "pub_year": "1965", "author_list": "McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/e08en-4m765", "eprint_id": 61678, "eprint_status": "archive", "datestamp": "2023-08-19 05:00:03", "lastmod": "2023-10-25 15:39:17", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Closed Form of Infinite Series Used in Some Atomic Integrals Containing r_(12), r_(13), and r_(23)", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1965 The American Institute of Physics. \n\n(Received 4 January 1965)\n\nPublished - 1.1703269.pdf
", "abstract": "In an excellent scheme recently developed for evaluating the integral \u222bf_1(r_1)f_2(r_2)f_3(r_3)g_1(r_(12))g_2(r_(23))g_3(r_(13))(dv) met in the calculation of correlated atomic wavefunctions, certain functions required in the computational scheme had to be evaluated by an infinite series expansion. As many as 40 terms may be needed in each of the three required infinite summations to get eight significant figures. We give a closed form expression for such functions avoiding all infinite sums. The new result is very compact and avoids the previous difficulty of numerical stability.", "date": "1965-04-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "42", "number": "8", "publisher": "American Institute of Physics", "pagerange": "2959-2961", "id_number": "CaltechAUTHORS:20151028-114740805", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114740805", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "other_numbering_system": { "items": [ { "id": "3202", "name": "Caltech Gates and Crellin Laboratories of Chemistry" } ] }, "doi": "10.1063/1.1703269", "primary_object": { "basename": "1.1703269.pdf", "url": "https://authors.library.caltech.edu/records/e08en-4m765/files/1.1703269.pdf" }, "resource_type": "article", "pub_year": "1965", "author_list": "McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/99hq7-4er28", "eprint_id": 61689, "eprint_status": "archive", "datestamp": "2023-08-19 04:59:14", "lastmod": "2023-10-25 15:39:39", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "McKoy-V", "name": { "family": "McKoy", "given": "Vincent" } } ] }, "title": "Explanation of Some Differences in the Correlation Energies of CH_4, Ne, and NH_4^+", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1965 American Institute of Physics. \n\n(Received 29 October 1964)\n\nPublished - 1.1696272.pdf
", "abstract": "The most recent nonempirical value for the correlation energy of CH_4, E_(corr)(CH_4), is \u22120.344 a.u. Prior to this, E_(corr) of the isoelectronic systems Ne and CH_4 had been assumed equal (\u22120.393 a.u.). This paper gives a simple explanation of 50% of this difference, that is, from electrostatics the four protons in CH_4 smeared over a sphere (spherical model) and only six at the center exert a smaller potential than all 10 at the center do in neon. This leads to a much larger effective nuclear charge for the orbitals in Ne. The Z dependence of E(corr) of Ne\u2010like ions then sets |E_(corr)(CH_4)| at 0.025 a.u. less than |E_(corr)(Ne)|. This approach will be useful in relating molecular E_(corr)'s to the correlation energy of related and better\u2010understood atomic systems and in locating molecular Hartree\u2014Fock limits. Two other results in this paper are (a) E_(corr)(NH_4^+) given as \u22120.330 a.u. is too low and should be at least 0.344 a.u., that is, E_(corr)(CH_4). This suggests a better choice for the proton affinity of NH_3. (b) |E_(corr)(SiH_4)| will be about 0.08 a.u. less than |E_(corr)(argon)|.", "date": "1965-03-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "42", "number": "6", "publisher": "American Institute of Physics", "pagerange": "2232-2325", "id_number": "CaltechAUTHORS:20151028-114743668", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114743668", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "doi": "10.1063/1.1696272", "primary_object": { "basename": "1.1696272.pdf", "url": "https://authors.library.caltech.edu/records/99hq7-4er28/files/1.1696272.pdf" }, "resource_type": "article", "pub_year": "1965", "author_list": "McKoy, Vincent" }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/rah6q-yr471", "eprint_id": 61688, "eprint_status": "archive", "datestamp": "2023-08-19 04:51:08", "lastmod": "2023-10-25 15:39:37", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Si\u0307nano\u011flu-O", "name": { "family": "Si\u0307nano\u011flu", "given": "O." } } ] }, "title": "Many-Electron Theory of Atoms and Molecules. V. First-Row Atoms and Their Ions", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1964 American Institute of Physics. \n\n(Received 28 May 1964) \n\nResearch supported by a grant from the National Science Foundation. \n\nWe thank Professor C. C. J. Roothaan for making his Hartree-Fock programs available and Mr. William Schmidt for computational assistance. \n\nPresented at the International Symposium of Quantum Chemistry, January 1964 at Sanibel Island, Florida. \n\nYale University Predoctoral Fellow. Alfred P. Sloan Fellow.\n\nPublished - 1.1726338.pdf
", "abstract": "The correlation energies of the 1s^22s^2 inner cores of the first\u2010row atoms B, C, \u00b7\u00b7\u00b7, Ne are found to be very different from those of the corresponding four\u2010electron Be\u2010like ions, B^+ to Ne^(6+), due to the exclusion effects of the outer 2p electrons. Whereas the 2s^2correlation, \u03b5(2s^2), in the 1s^22s^2 ions increases from \u20141.13 eV in Be to \u20143.2 eV in Ne^(6+), the 2s^2 correlation in the neutral atoms decreases from \u20141.13 eV in Be to \u20140.27 eV in Ne. The many\u2010electron theory was used for the nonempirical 2s^2 calculations and included the use of the r(12) coordinate. With these theoretical \u03b5(2s^2) values the correlation of a 2p electron with the 1s^22s^2 inner core is found to be large, \u223c\u20141 eV. Also the 2p^2correlation comes out about \u20141 eV. The results show that core energies will, in general, depend strongly on the state and number of the outer\u2010shell electrons and that intershell correlation interactions may be appreciable. Implications for \u03c0\u2010electron systems and the ligand\u2010field theory of inorganic complexes are discussed.", "date": "1964-11-01", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "41", "number": "9", "publisher": "American Institute of Physics", "pagerange": "2689-2695", "id_number": "CaltechAUTHORS:20151028-114743415", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114743415", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF" }, { "agency": "Yale University" }, { "agency": "Alfred P. Sloan Foundation" } ] }, "doi": "10.1063/1.1726338", "primary_object": { "basename": "1.1726338.pdf", "url": "https://authors.library.caltech.edu/records/rah6q-yr471/files/1.1726338.pdf" }, "resource_type": "article", "pub_year": "1964", "author_list": "McKoy, V. and Si\u0307nano\u011flu, O." }, { "id": "https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/1wncs-f4c37", "eprint_id": 61687, "eprint_status": "archive", "datestamp": "2023-08-19 04:24:17", "lastmod": "2023-10-25 15:39:34", "type": "article", "metadata_visibility": "show", "creators": { "items": [ { "id": "McKoy-V", "name": { "family": "McKoy", "given": "V." } }, { "id": "Sinano\u011flu-O", "name": { "family": "Sinano\u011flu", "given": "O." } } ] }, "title": "Theory of Dissociation Pressures of Some Gas Hydrates", "ispublished": "pub", "full_text_status": "public", "note": "\u00a9 1963 American Institute of Physics. \n\n(Received 20 July 1961) \n\nWork supported by a research grant from the National Science Foundation (NSF G-18895). Union Carbide Corporation Fellow 1962-63. Alfred P. Sloan Fellow.\n\nPublished - 1.1733625.pdf
", "abstract": "Dissociation pressures of some gas hydrates have been evaluated using the Lennard\u2010Jones 12\u20136, 28\u20137, and Kihara potentials in the Lennard\u2010Jones\u2010Devonshire cell model. The Lennard\u2010Jones 28\u20137 potential gives the least satisfactory results. The Lennard\u2010Jones 12\u20136 potential works satisfactorily for the monatomic gases and CH_4 but poorly for the rodlike molecules C_2H_6, CO_2, N_2, O_2, C_2H_4. This failure may be due to (i) distortions of the hydrate lattice, (ii) neglect of molecular shape and size in determining the cavity potential (iii) barrier to internal rotation of the molecule in its cavity. A crude model for the lattice shows that it is not distorted. The Kihara potential predicts better dissociation pressures for the hydrates of the rodlike molecules. Unlike the previously used Lennard\u2010Jones 12\u20136 potential, it depends on the size and shape of the interacting molecules. The absence of lattice distortions, improved dissociation pressures through the use of the Kihara potential and the restriction of the motion of the solute molecule to around the center of a cavity makes a large barrier to rotation unlikely. A small barrier may still be present.", "date": "1963-06-15", "date_type": "published", "publication": "Journal of Chemical Physics", "volume": "38", "number": "12", "publisher": "American Institute of Physics", "pagerange": "2946-2956", "id_number": "CaltechAUTHORS:20151028-114743147", "issn": "0021-9606", "official_url": "https://resolver.caltech.edu/CaltechAUTHORS:20151028-114743147", "rights": "No commercial reproduction, distribution, display or performance rights in this work are provided.", "funders": { "items": [ { "agency": "NSF", "grant_number": "G-18895" }, { "agency": "Union Carbide Corporation" }, { "agency": "Alfred P. Sloan Foundation" } ] }, "doi": "10.1063/1.1733625", "primary_object": { "basename": "1.1733625.pdf", "url": "https://authors.library.caltech.edu/records/1wncs-f4c37/files/1.1733625.pdf" }, "resource_type": "article", "pub_year": "1963", "author_list": "McKoy, V. and Sinano\u011flu, O." } ]