1,2-C_2H_4Br_2分子光解的理论研究  

Theoretical study on the photodissociation of 1,2-C_2H_4Br_2

作　　者：肖翠平[1] 裴玉微[1] 李文佐[1] 

机构地区：[1]烟台大学化学化工学院,山东烟台264005

出　　处：《中国科学院大学学报（中英文）》2014年第2期171-175,共5页Journal of University of Chinese Academy of Sciences

基　　金：国家自然科学基金(21103145);山东省自然科学基金(ZR2009BQ006);烟台大学博士科研基金(HY05B30)资助

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).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 onthe calculated results.

关 键 词：1 2-C2H4Br2 光解 CASSCF CASPT2 

分 类 号：O643[理学—物理化学]