[
    {
        "id": "authors:vh4yt-5c657",
        "collection": "authors",
        "collection_id": "vh4yt-5c657",
        "cite_using_url": "https://resolver.caltech.edu/CaltechAUTHORS:20180801-082451277",
        "type": "article",
        "title": "Nature of the excited states of He_2",
        "author": [
            {
                "family_name": "Guberman",
                "given_name": "Steven L.",
                "clpid": "Guberman-S-L"
            },
            {
                "family_name": "Goddard",
                "given_name": "William A., III",
                "orcid": "0000-0003-0097-5716",
                "clpid": "Goddard-W-A-III"
            }
        ],
        "abstract": "The low-lying excited states of He_2  have been examined using spatially projected generalized-valence-bond wave functions. Typically the excited-state potential curves are repulsive at large R (internuclear distance) but exhibit an attractive well at small R. We find that the repulsion at large R results from an unfavorable exchange interaction of a Rydberg orbital mostly on one He with the two core orbitals on the other He. This arises from the restrictions on the molecular wave function implicit in the Pauli principle and is similar in nature to the repulsive pair-pair interactions between ground state He atoms. For R < 3a_0 the Rydberg orbital is large compared with R and the shape of the potential curve is determined by core-core interactions. For the A^1\u03a3_u^+  state, the calculated maximum in the potential curve is 0.0607 eV at 3.09 \u00c5, in excellent agreement with experimentally derived values. Results are presented for several other excited states.",
        "doi": "10.1103/PhysRevA.12.1203",
        "issn": "2469-9926",
        "publisher": "American Physical Society",
        "publication": "Physical Review A",
        "publication_date": "1975-10-01",
        "series_number": "4",
        "volume": "12",
        "issue": "4",
        "pages": "1203-1221"
    },
    {
        "id": "authors:8vwbv-41p53",
        "collection": "authors",
        "collection_id": "8vwbv-41p53",
        "cite_using_url": "https://resolver.caltech.edu/CaltechAUTHORS:GUBjcp70",
        "type": "article",
        "title": "Spin-Generalized SCF Wavefunctions for H2O, OH, and O",
        "author": [
            {
                "family_name": "Guberman",
                "given_name": "Steven L.",
                "clpid": "Guberman-S-L"
            },
            {
                "family_name": "Goddard",
                "given_name": "William A., III",
                "orcid": "0000-0003-0097-5716",
                "clpid": "Goddard-W-A-III"
            }
        ],
        "abstract": "Wavefunctions from spin-generalized SCF calculations using the GF method, are reported for H2O, OH, and O. Three different basis sets are examined for each of these systems. The shapes and angles between the localized GF orbitals are described in some detail. It is shown that the resulting GF orbitals change in a chemically reasonable manner as we proceed from O to OH to H2O. The dipole and quadrupole moments, electric fields, field gradients, densities, and potentials are reported for the GF wavefunctions.",
        "doi": "10.1063/1.1674258",
        "issn": "0021-9606",
        "publisher": "American Institute of Physics",
        "publication": "Journal of Chemical Physics",
        "publication_date": "1970-09-01",
        "series_number": "5",
        "volume": "53",
        "issue": "5",
        "pages": "1803-1814"
    }
]