CI calculations concerning the styrene cis-trans photoisomerization |
| |
| Authors: | Ignacio Nebot-Gil Jean-Paul Malrieu |
| |
| Affiliation: | Laboratoire de Physique Quantique (E.R.A. no. 821), Université Paul Sabotier, 31062 Toulouse Cedex, France |
| |
| Abstract: | Using minimal basis sets, the ionic and diradical excited states of the twisted styrene molecule have been calculated through extended CI, after appropriate SCF procedures. The lowest excited state is a diradical, and the photoisomerization should not involve the ionic state. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
