转动激发对O+HBr→OH+Br反应的立体动力学性质的准经典轨线理论研究

Quasi-classical trajectory approach to the influence of the rotational excitation on the stereodynamics of the reaction O+HBr—>OH+Br

基于Peterson得到的a6 initio势能面,运用准经典轨线方法研究了转动激发对O+HBr→OH+Br反应动力学矢量性质的影响.讨论了当碰撞能为0.3 eV时不同转动量子数情况下的极化微分散射截面以及描述k-j'两矢量相关和k-k'-j'三矢量相关的分布函数p(θ_r)和p(φ_r).计算结果表明:随着转动量子数的增加,产物的转动极化减弱,而且产物的前向散射占主导地位.

Quasi-classical trajectory method is used to investigate the influence of rotational excitation on the vector properties of the dynamics for the reaction O＋HBr→OH＋Br based on the ab initio potential energy surface.At the collision energy 0.3 eV,we discuss the polarization-dependent differential cross sections,the distribution P（θ_r） describing k-j’ correlation,and the distribution P（φ_t） describing k-k’-j’ correlation.The calculated results suggest that the product rotational polarization becomes weaker as the rotational quantum number increases and the products are mainly forward scattered.