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A Theoretical Spectroscopic Study of the Ã1Au(S1) ← X̃1Ag(S0), n → π* Transition in Biacetyl, (CH3CO)2

✍ Scribed by M.L. Senent; D.C. Moule; Y.G. Smeyers; A. Torolabbe; F.J. Peqalver

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
585 KB
Volume
164
Category
Article
ISSN
0022-2852

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✦ Synopsis

The (S_{0}-S_{1}) electronic band spectrum in biacetyl arising from the activity of the methyl torsion modes was simulated from RHF/UHF ab initio calculations. A fit of the calculated band spectrum to the cold-jet fluorescence excitation spectrum provided an assignment of the major bands and the location of the system origin to the weak band at (22182 \mathrm{~cm}^{-1}). The analysis of the warm-jet excitation spectrum revealed, that for the (S_{0}) state, the interaction between (\nu_{15}\left(a_{u}\right)) gearing and (\nu_{21}\left(b_{\mathbf{k}}\right)) antigearing modes is very small and depends mainly on the kinetic energy coupling. For the (S_{1}) excited state, the gearing and antigearing modes are widely separated as a result of a significant sine-sine potential energy coupling term. The differences in the gearing-antigearing coupling was attributed to the increased rigidity of the ((\mathrm{CO}){2}) heavy atom frame that may transmit more easily the coupling, as well as the increased flexibility in the methyl wagging coordinate in the (S{1}) upper state due to the (n \rightarrow \pi^{*}) electron excitation. c 1994 Academic Press. Inc.

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