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A Caltech Library Repository Feedhttp://www.rssboard.org/rss-specificationpython-feedgenenTue, 16 Apr 2024 14:28:10 +0000The electronic structure of pyrazine. Configuration
interaction calculations using an extended basis
https://resolver.caltech.edu/CaltechAUTHORS:20120814-071605122
Authors: {'items': [{'id': 'Wadt-W-R', 'name': {'family': 'Wadt', 'given': 'W. R.'}}, {'id': 'Goddard-W-A-III', 'name': {'family': 'Goddard', 'given': 'W. A., III'}, 'orcid': '0000-0003-0097-5716'}, {'id': 'Dunning-T-H-Jr', 'name': {'family': 'Dunning', 'given': 'T. H., Jr.'}}]}
Year: 1976
DOI: 10.1063/1.432786
Extensive ab initio double zeta basis set configuration interaction calculations have been carried out on the nπ^∗ and ππ^∗ states of pyrazine as well as on the low‐lying n and π cations. The calculations corroborate the validity of the valence bond (VB) model for the interaction of lone pair excitations proposed earlier by Wadt and Goddard. Good agreement (errors of ∼0.2 eV) with experiment is obtained (except for the higher‐lying 1ππ∗ states that possess significant ionic character). The calculations indicate that the order of increasing ionization potentials is ^2A_g(n), 2B_(1g)(π), 2B_(1u)(n), and ^2B_(2g)(π). The forbidden 1 ^1B_(2g)(nπ^∗) state is predicted to be 1.30 eV above the allowed 1^ 1B_(3u)(nπ^∗) state. Finally, the calculations indicate that the adiabatic excitation energies to the 1^ 3B_1(nπ^∗) and 1^ 3A_1(ππ^∗) states in pyridine should be nearly degenerate at ∼3.6 eV.https://authors.library.caltech.edu/records/87wsh-q4560