Ab initio study on the photochemical behavior of styrene |
| |
| Authors: | Amatatsu Yoshiaki |
| |
| Affiliation: | Faculty of Engineering and Resource Science, Akita University, Tegata Gakuen-cho, Akita 010-8502, Japan. amatatsu@ipc.akita-u.ac.jp |
| |
| 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 S0‐S2 electronic excitation in the low‐lying excited states. The optimized structure at the S2/S1 conical intersection (CIX) is characterized by a quinoid structure. The transition state (TS) in S1 is in the vicinity of the S2/S1‐CIX. At the S1‐TS, two reaction paths branch. One is the relaxation into the stable structure in S1 and then emission into S0. The other is the radiationless decay through the S1/S0‐CIX. © 2002 Wiley Periodicals, Inc. J Comput Chem 10: 950–956, 2002 |
| |
| Keywords: | ab initio CASSCF calculations ab initio MRMP2 calculations styrene photochemistry conical intersection radiationless decay |
| 本文献已被 PubMed 等数据库收录！ |
|
