Theoretical prediction of energy dependence for D+BrO→DBr+O reaction:The rate constant and product rotational polarization

作     者：张莹莹 解廷献 李泽瑞 石英 金明星 

作者机构：Institute of Atomic and Molecular PhysicsJilin University Jilin Provincial Key Laboratory of Applied Atomic and Molecular SpectroscopyJilin University Department of PhysicsDalian Jiaotong University 

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

年 卷 期：2015年第24卷第3期

页      面：412-417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：supported by the Jilin University,China(Grant No.419080106440) the Chinese National Fusion Project for the International Thermonuclear Experimental Reactor(ITER)(Grant No.2010GB104003) the National Natural Science Foundation of China(Grant No.10974069) 

主　　题：quasi-classical trajectory cross section rate constant product angular distributions 

摘      要：A quasi-classical trajectory（QCT） calculation is used to investigate the vector and scalar properties of the D ＋ Br O → DBr ＋ O reaction based on an ab initio potential energy surface（X1A state） with collision energy ranging from 0.1 kcal/mol to 6 kcal/mol. The reaction probability, the cross section, and the rate constant are studied. The probability and the cross section show decreasing behaviors as the collision energy increases. The distribution of the rate constant indicates that the reaction favorably occurs in a relatively low-temperature region（T 〈 100 K）. Meanwhile, three product angular distributions P（θr）, P（φr）, and P（θr, φr） are presented, which reflect the positive effect on the rotational angular momentum j＇ polarization of the DBr product molecule. In addition, two of the polarization-dependent generalized differential cross sections（PDDCSs）, PDDCS00 and PDDCS20, are computed as well. Our results demonstrate that both vector and scalar properties have strong energy dependence.