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中国科学院大学学报 ›› 2014, Vol. 31 ›› Issue (2): 171-175.DOI: 10.7523/jssn.2095-6134.2014.02.005

• 化学与生命科学 • 上一篇    下一篇

1,2-C2H4Br2分子光解的理论研究

肖翠平, 裴玉微, 李文佐   

  1. 烟台大学化学化工学院, 山东 烟台 264005
  • 收稿日期:2013-05-09 修回日期:2013-06-09 发布日期:2014-03-15
  • 通讯作者: 李文佐,E-mail:liwenzuo2004@126.com
  • 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

XIAO Cuiping, PEI Yuwei, LI Wenzuo   

  1. College of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, Shandong, China
  • Received:2013-05-09 Revised:2013-06-09 Published:2014-03-15

摘要:

采用考虑旋轨耦合的从头算方法计算研究1,2-C2H4Br2的光解. 计算了分子的若干电子态的垂直激发能. 用MS-CASPT2/CASSI-SO方法计算了1,2-C2H4Br2分子C—Br解离的势能曲线. 根据计算结果,清晰地指认了1,2-C2H4Br2分子的解离通道:C2H4Br+Br(2P3/2) 和C2H4Br+Br*2P1/2).

关键词: 1, 2-C2H4Br2, 光解, CASSCF, CASPT2

Abstract:

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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