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Ab initio study on the photochemical behavior of styrene
Author(s) -
Amatatsu Yoshiaki
Publication year - 2002
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10078
Subject(s) - conical intersection , complete active space , chemistry , ab initio , styrene , excited state , excitation , relaxation (psychology) , ab initio quantum chemistry methods , computational chemistry , photochemistry , atomic physics , density functional theory , physics , molecule , quantum mechanics , copolymer , basis set , organic chemistry , psychology , social psychology , polymer
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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