Quasi-classical trajectory study of collision energy effect on the stereodynamics of H + Br O → O + HBr reaction  

作　　者：解廷献 张莹莹 石英 李泽瑞 金明星 

机构地区：[1]Department of Physics, Dalian Jiaotong University [2]Institute of Atomic and Molecular Physics, Jilin University

出　　处：《Chinese Physics B》2015年第4期175-179,共5页中国物理B（英文版）

基　　金：Project supported by the Science Fund from Jilin University,China(Grant No.419080106440);the Chinese National Fusion Project for ITER(Grant No.2010GB104003);the National Natural Science Foundation of China(Grant No.10974069)

摘　　要：Quasi-classical trajectory （QCT） studies on the stereodynamics of H ＋ BrO → O＋ HBr reaction have been performed on the X1A＇ state of ab initio potential energy surface by Peterson [Peterson K A 2000 J. Chem. Phys. 113 4598] in a collision energy range from 0 kcal/mol to 6 kcal/mol. Two of the polarization-dependent generalized differential cross sections （PDDCSs）, （2π/σ）（dσ 00/d ω） （PDDCSoo） and （2π/σ）（dσ20/doh） （PDDCS20） are considered. The rotational polarizations of these products show sensitive behaviors to the calculated collision energy range. Furthermore, in order to gain more knowledge about vector correlations, the product angular distribution, P（θr）, and the dihedral angle, P （Фr）, are calculated, and the results indicate that both the rotational alignment and orientation of the product are enhanced as collision energy increases.Quasi-classical trajectory （QCT） studies on the stereodynamics of H ＋ BrO → O＋ HBr reaction have been performed on the X1A＇ state of ab initio potential energy surface by Peterson [Peterson K A 2000 J. Chem. Phys. 113 4598] in a collision energy range from 0 kcal/mol to 6 kcal/mol. Two of the polarization-dependent generalized differential cross sections （PDDCSs）, （2π/σ）（dσ 00/d ω） （PDDCSoo） and （2π/σ）（dσ20/doh） （PDDCS20） are considered. The rotational polarizations of these products show sensitive behaviors to the calculated collision energy range. Furthermore, in order to gain more knowledge about vector correlations, the product angular distribution, P（θr）, and the dihedral angle, P （Фr）, are calculated, and the results indicate that both the rotational alignment and orientation of the product are enhanced as collision energy increases.

关 键 词：quasi-classical trajectory STEREODYNAMICS polarization-dependent generalized differential cross sections 

分 类 号：O562.5[理学—原子与分子物理]