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 Xie Ting-Xian;Zhang Ying-Ying;Shi Ying;Li Ze-Rui;Jin Ming-Xing

作者机构：Department of Physics Dalian Jiaotong University Institute of Atomic and Molecular Physics Jilin University 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2015年第24卷第4期

页      面：175-179页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0702[理学-物理学] 

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) 

主　　题：quasi-classical trajectory stereodynamics polarization-dependent generalized differential cross sections 

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.