1,2-C_2H_4BrCl分子光解离机制的理论研究  

Theoretical Investigation of Photodissociation of 1,2-C_2H_4BrCl

作　　者：李文佐[1] 裴玉微[1] 肖翠平[1] 

机构地区：[1]烟台大学化学化工学院,山东烟台264005

出　　处：《烟台大学学报（自然科学与工程版）》2014年第2期102-106,共5页Journal of Yantai University(Natural Science and Engineering Edition)

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

摘　　要：采用考虑了旋轨耦合的从头算方法计算研究了1,2-C2H4BrCl的光解.计算了1,2-C2H4BrCl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-C2H4BrCl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-C2H4BrCl分子的解离通道:C2H4Cl+Br(2P3/2)和C2H4Cl+Br*(2P1/2).The photodissociation of 1,2-C2H4BrCl has been investigated by spin-orbit ab initio calculations.The vertical excitation energies of some excited states for 1,2-C2H4BrCl are calculated.The potential energy curves of 1,2-C2H4BrCl along the C-Br dissociation coordinate are calculated by multistate second order multiconfigurational perturbation theory in conjunction with spin-orbit interaction through complete active space state interaction （MSCASPT2/CASSI-SO）.On the basis of the calculated results,the photodissociation channels of 1,2-C2H4BrCl molecule are assigned to C2H4Cl ＋ Br （2p3/2） and C2H4Cl ＋ Br ＊ （2p1/2）.

关 键 词：1 2-C2HaBrCl 光解 CASSCF CASPT2 

分 类 号：O641[理学—物理化学]