收稿日期: 2013-05-09
修回日期: 2013-06-09
网络出版日期: 2014-03-15
基金资助
国家自然科学基金（21103145）；山东省自然科学基金（ZR2009BQ006）和烟台大学博士科研基金（HY05B30）资助
Theoretical study on the photodissociation of 1,2-C2H4Br2
Received date: 2013-05-09
Revised date: 2013-06-09
Online published: 2014-03-15
肖翠平 , 裴玉微 , 李文佐 . 1,2-C2H4Br2分子光解的理论研究[J]. 中国科学院大学学报, 2014 , 31(2) : 171 -175 . DOI: 10.7523/jssn.2095-6134.2014.02.005
The photodissociation of 1,2-C2H4Br2 has been investigated by spin-orbit ab initio calculations. The vertical excitation energies for some excited states of 1,2-C2H4Br2 were calculated. The potential energy curves of 1,2-C2H4Br2 along the C—Br dissociation coordinate were calculated using the MS-CASPT2/CASSI-SO method. The photodissociation channels of 1,2-C2H4Br2 leading to C2H4Br+Br (2P3/2) and C2H4Br+Br*(2P1/2) were clearly assigned based on the calculated results.
Key words： 1,2-C2H4Br2; photodissociation; CASSCF; CASPT2
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