Spin-orbit ab initio investigation of the photodissociation of C2H5Br

被引：0
|
作者：
Wen-Zuo Li
Yu-Wei Pei
Cui-Ping Xiao
Qing-Zhong Li
Jian-Bo Cheng
机构：
[1] Yantai University,College of Chemistry and Chemical Engineering
来源：
Structural Chemistry | 2013年 / 24卷
关键词：
C; H; Br; Photodissociation; Relativistic effect; CASSCF; CASPT2;
D O I：
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学科分类号：
摘要：
The photodissociation of ethyl bromide (C2H5Br) has been investigated by spin-orbit (SO) ab initio calculations. The vertical excitation energies of some excited states for C2H5Br were calculated. The potential energy curves of C2H5Br along the C–Br dissociation coordinate were calculated by multistate second-order multiconfigurational perturbation theory in conjunction with spin-orbit (SO) interaction through complete active space state interaction (MS-CASPT2/CASSI-SO). The calculated results clearly assigned the experimentally observed photodissociation channels leading to C2H5 + Br (2P3/2) and C2H5 + Br*(2P1/2).
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页码：1591 / 1595
页数：4
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