Multireference Calculation of the Photodissociation of Benzyl Chloride  

作　　者：曹军 刘亚军 方维海 

机构地区：[1]College of Chemistry, Beijing Normal University, Beijing 100875, China

出　　处：《Chinese Journal of Chemistry》2007年第2期145-148,共4页中国化学（英文版）

基　　金：Project supported by the National Natural Science Foundation of China （Nos. 20472011, 20673012） and the Major State Basic Research Development Programs （Nos. 2004CB719903, 2002CB613406）.

摘　　要：The photodissociation mechanism of benzyl chloride （BzCl） under 248 nm has been investigated by the complete active space SCF （CASSCF） method by calculating the geometries of the ground （S0） and lower excited states, the vertical （Tv） and adiabatic （T0） excitation energies of the lower states, and the dissociation reaction pathways on the potential energy surfaces （PES） of SI, TI and T2 states. The calculated results clearly elucidated the photodissociation mechanism of BzCl, and indicated that the photodissociation on the PES of T1 state is the most favorable.The photodissociation mechanism of benzyl chloride （BzCl） under 248 nm has been investigated by the complete active space SCF （CASSCF） method by calculating the geometries of the ground （S0） and lower excited states, the vertical （Tv） and adiabatic （T0） excitation energies of the lower states, and the dissociation reaction pathways on the potential energy surfaces （PES） of SI, TI and T2 states. The calculated results clearly elucidated the photodissociation mechanism of BzCl, and indicated that the photodissociation on the PES of T1 state is the most favorable.

关 键 词：benzyl chloride excited state PHOTODISSOCIATION CASSCF 

分 类 号：O62[理学—有机化学]