The electronic states of benzene and the azines. I. The parent compound benzene. Correlation of vacuum UV and electron scattering data with ab initio CI studies

Michael H. Palmer, Isobel C. Walker

Research output: Contribution to journalArticle

Abstract

A multi-reference ab initio CI study of benzene as parent molecule of the azines is presented. The results for both Rydberg and valence states are correlated with experimental VUV and electron scattering data, and with some exceptions (1B1u and 1E1u) good correlations are obtained. The difficulty in computing reasonable values for the second and third pp* singlet states by CI arise from the paucity of virtual orbitals for the upper state MO (e2u); this is largely overcome by quadruple and penta zeta pc basis sets, which have the effect of lowering the 1B1u excitation energy below the Rydberg 3s state. © 1989.

Original languageEnglish
Pages (from-to)113-121
Number of pages9
JournalChemical Physics
Volume133
Issue number1
Publication statusPublished - 1 May 1989

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