A Theoretical Study of the Radiationless Decay Mechanism of Cyclic Alkenes in the Lowest Triplet State
β Scribed by Woeller, Markus; Grimme, Stefan; Peyerimhoff, Sigrid D.; Danovich, David; Filatov, Michael; Shaik, Sason
- Book ID
- 125996856
- Publisher
- American Chemical Society
- Year
- 2000
- Tongue
- English
- Weight
- 151 KB
- Volume
- 104
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
It is shown that in sromntic hydrocsrbons the ISC rate constants (7';-S0) ;?re governed by HT vibronic coupling. Some established rules for deciding between different coupling mechanisms are proved to be invalid. Application to naphthalene yields excellent agreement \iih esperimcnta! results.
## Abstract The geometrical parameters of the ammonia molecule in the lowestβlying triplet state have been estimated by means of the SCF method and by making an extrapolation to take into account electron correlation effects. The planar configuration has been obtained as the most probable geometric