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Photochemical reaction pathways of ethylene
Author(s) -
Freund Lars,
Klessinger Martin
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)70:4/5<1023::aid-qua49>3.0.co;2-3
Subject(s) - philosophy , chemistry
Conical intersections are a common feature in most nondiabatic singlet photoreactions. For ethylene, several S 1 – S 0 conical intersections could be located by CASSCF calculations. The energetically lowest one is different from the one determined by Ohmine [J. Chem. Phys. 83 , 2348 (1985)]; its geometry suggests that cis–trans isomerization and a [1,2]hydrogen shift occur via the same funnel. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 1023–1028, 1998