Jahn-Teller and related conical intersections in the benzene radical cation and the monofluoro derivate

被引：15
作者：
Baldea, Ioan
Franz, Jan
Koeppel, Horst
机构：
[1] Univ Heidelberg, Inst Chem Phys, D-69120 Heidelberg, Germany
[2] Natl Inst lasers Plasmas & Radiat Phys, Inst Space Sci, RO-077125 Bucharest, Romania
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2007年 / 838卷 / 1-3期
关键词：
Jahn-Teller effect; nonadiabatic effects; conical intersections; nonradiative transitions; ultrafast internal conversion; photoelectron spectra; benzene and benzenoid radical cations;
D O I：
10.1016/j.molstruc.2007.01.018
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The multi-state multi-mode vibronic interactions in the benzene radical cation and its monofluoro derivative have been investigated theoretically, based on high-level electronic structure calculations for the system parameters and a quantum treatment of the nuclear motion. The available experimental data are well reproduced. The interplay of different vibronic coupling mechanisms is pointed out leading to multiple nonadiabatic effects. The comparison between the two species treated reveals the intimate connection between Jahn-Teller conical intersections and their more general counterparts occurring between states of different spatial symmetries. (c) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：94 / 99
页数：6
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