ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Model studies are reported aimed at accounting for the abrupt dependence of radiationless decay-rate constants on excess energy (known as channel-three decay in the case of S1 benzene) in singlet and triplet manifolds of benzene and azabenzenes. The favored model involves La(ππ*) state, strongly distorted along an out-of-plane coordinate, crossing the ground-state potential at an energy close to the minimum of the lowest excited state. The results are compared with experimental observations on benzene and three azabenzenes. Implications for photochemical reactions are also discussed.
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560390309
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