The effect of anharmonicity in the stretch and bend modes of benzene on the rate of energy flow from an excited CH stretch local mode is investigated using quasiclassical trajectories. Potentialenergy surfaces with varying degrees of anharmonicity are used in the calculations to determine which mode
Influence of “bath” modes on the non-Condon effect
✍ Scribed by H. Hornburger
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 365 KB
- Volume
- 143
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
S, *So internal conversion transitions are calculated as a function of the energy gap. With data for benzene and deuterobenzene, it is shown that rates obtained in the nonCondon case with a complete basis set lead to a relative rate increase about two orders of magnitude smaller than earlier results. A factor of only 2-3 for the S, *So transition seems to be operative when the non-Condon formalism is introduced.
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