Large-scale configuration interaction calculations on the π-electron states of benzene |
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Authors: | PJ Hay I Shavitt |
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Institution: | Battelle Memorial Institute, Columbus, Ohio 43201, USA;Battelle Memorial Institute, Columbus, Ohio 43201, USA;Department of Chemistry, The Ohio State University, Columbus, Ohio 43210, USA |
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Abstract: | Ab initio extensive configuration interaction calculations were carried out on the π-electron states of benzene. Among the three π → π*(e1g → e2u) singlet states, 1B2u(S1). 1B1u(S2), and 1E1u(S3), the π* orbital was found to be velence-like in S1 and S2, but diffuse in S3. All three corresponding triplet states, 3B1u(T1) and 3B2u(T3), were found to be valence-like. The valence-like 1E2g(S4) and 3E2g(T4) states were found to have significant double-excitation character, and were estimated to lie somewhat above S3 and T3, respectively. No low-lying S5 and T5 states were found. Several low-lying Rydberg states were identified. |
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