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Ab initio study on the photochemical behavior of styrene

✍ Scribed by Yoshiaki Amatatsu

Publisher
John Wiley and Sons
Year
2002
Tongue
English
Weight
136 KB
Volume
23
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Ab initio complete active space self‐consistent field (CASSCF) and the second order multireference Møller‐Plesset calculations have been performed to examine the photochemical behavior of styrene upon the strong S~0~‐S~2~ electronic excitation in the low‐lying excited states. The optimized structure at the S~2~/S~1~ conical intersection (CIX) is characterized by a quinoid structure. The transition state (TS) in S~1~ is in the vicinity of the S~2~/S~1~‐CIX. At the S~1~‐TS, two reaction paths branch. One is the relaxation into the stable structure in S~1~ and then emission into S~0~. The other is the radiationless decay through the S~1~/S~0~‐CIX. © 2002 Wiley Periodicals, Inc. J Comput Chem 10: 950–956, 2002

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