Probable location of a 1E2g state of the benzene molecule

Morris G.C. and Angus J.G. (1973) Probable location of a 1E2g state of the benzene molecule. Journal of Molecular Spectroscopy, 45 2: 271-281. doi:10.1016/0022-2852(73)90158-6

Author Morris G.C.
Angus J.G.
Title Probable location of a 1E2g state of the benzene molecule
Journal name Journal of Molecular Spectroscopy
ISSN 1096-083X
Publication date 1973-01-01
Sub-type Article (original research)
DOI 10.1016/0022-2852(73)90158-6
Open Access Status Not yet assessed
Volume 45
Issue 2
Start page 271
End page 281
Total pages 11
Subject 1606 Political Science
1607 Social Work
3107 Atomic and Molecular Physics, and Optics
Abstract Photoexcitation spectra of benzene in rare gas matrices show a previously unreported transition near 46000 cm-1. The observed bands are not explicable in terms of site splittings, impurity states, aggregation effects, intermediate radius states of the matrix, triplet states, excimer states, exciplex states or σ-π* transitions. The vibronic spacings in these spectra could be those expected for a 1E2g ← 1A1g transition and on this and other evidence we argue that the ordering of origins of the first four spin allowed intravalence states of benzene is 1B2u (38086 cm-1), 1E2g (near 46400 cm-1), 1B1u (48450 cm-1) and 1E1u (55430 cm-1). Our data also show that the transition 1B1u ← 1A1g accounts for most of the intensity of the 210 nm absorption band system. Our ordering of the spin allowed states permits interpretation of experimental data of others, confirms certain semi-empirical and ab initio SCF MO CI calculations in which account is taken of higher excitations and illustrates the necessity of including such higher excitations. The intensity of the 1E2g ← 1A1g transition is at least an order of magnitude less than previously calculated indicative of the difficulty of choosing suitable wavefunctions for the 1E2g state and of calculating "forbidden" transition probabilities.
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
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