低碰撞能下Li+HF(v=0-3,j=0-40)→LiF+H反应的立体动力学研究

计算物理 ›› 2016, Vol. 33 ›› Issue (1): 83-90.

低碰撞能下Li+HF(v=0-3,j=0-40)→LiF+H反应的立体动力学研究

李红征, 刘新国, 王艳洁, 李琦

山东师范大学物理与电子科学学院, 济南 250014

收稿日期:2014-12-22 修回日期:2015-04-21 出版日期:2016-01-25 发布日期:2016-01-25
通讯作者: 刘新国,E-mail:liuxingguo@sdnu.edu.cn
作者简介:李红征(1989-),男,硕士生,主要从事分子反应动力学研究,E-mail:lihongzhengnihao@163.com
基金资助:
国家自然科学基金（11274205）资助项目

Stereodynamics Study of Li+HF(v=0-3, j=0-40)→LiF+H Reaction at Low Energies

LI Hongzheng, LIU Xinguo, WANG Yanjie, LI Qi

College of Physics and Electronics, Shandong Normal University, Jinan 250014, China

Received:2014-12-22 Revised:2015-04-21 Online:2016-01-25 Published:2016-01-25

摘要/Abstract

摘要： 基于2003年势能面，运用准经典轨线法（QCT）研究Li+HF→LiF+H反应立体动力学.探究较低碰撞能（1.15 kcal·mol^-1-5.00 kcal·mol^-1）下碰撞能、振转激发对极化微分反应截面（PDDCSs）和三矢量相关的P（θ_r，φ_r）分布函数的影响，将积分散射截面与已有的理论及实验结果比较.结果显示，在较低碰撞能下碰撞能、振转激发对极化微分散射截面和三矢量相关的P（θ_r，φ_r）分布函数有影响，但振转激发对极化微分反应截面和P（θ_r，φ_r）分布的影响更大，碰撞能的增加使产物转动角动量后向散射的极化强度增大.在计算的能量范围内积分散射截面与其它的理论及实验结果符合较好.

关键词: 极化微分散射截面, 三矢量相关, 准经典轨线法, 立体动力学

Abstract: With potential energy surface constructed in 2003, we study stereodynamics of reaction Li+HF→LiF+H using quasiclassical trajectory (QCT) method. Polarization dependent differential cross sections (PDDCSs) and P(θ_r,φ_r) distributions describing k-k'-j' correlation related to collision energies. Vibrational states and rotational states are discussed at 1.15 kcal·mol^-1-5.0 kcal·mol^-1. Furthermore, cross sections are compared with that of other calculations and experiments. It indicates that vibrational and rotational excitations have stronger impacts on PDDCSs and P(θ_r,φ_r) than collision energy. Backscattering polarization of product rotational angular momentum is positive correlated with collision energy. Cross sections agree well with results of other theories and experiments in the range of calculation collision energies.

Key words: polarization dependent differential cross sections (PDDCSs), vector correlation, quasi-classical trajectory method, stereodynamics

中图分类号:

O561.1

李红征, 刘新国, 王艳洁, 李琦. 低碰撞能下Li+HF(v=0-3,j=0-40)→LiF+H反应的立体动力学研究[J]. 计算物理, 2016, 33(1): 83-90.

LI Hongzheng, LIU Xinguo, WANG Yanjie, LI Qi. Stereodynamics Study of Li+HF(v=0-3, j=0-40)→LiF+H Reaction at Low Energies[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2016, 33(1): 83-90.

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