物理化学学报 >> 2011, Vol. 27 >> Issue (06): 1357-1360.doi: 10.3866/PKU.WHXB20110625

理论与计算化学 上一篇    下一篇

准经典轨线研究Li+HF(ν=0, j=0)→LiF+H反应动力学

李亚民, 孙萍   

  1. 大连交通大学环境与化学工程学院, 辽宁 大连 116028
  • 收稿日期:2011-01-21 修回日期:2011-03-10 发布日期:2011-05-31
  • 通讯作者: 李亚民 E-mail:ymli@djtu.edu.cn

Quasi-Classical Trajectory Study on the Reaction Kinetics of Li+HF(ν=0, j=0)→LiF+H

LI Ya-Min, SUN Ping   

  1. College of Enνironmental and Chemical Engineering, Dalian Jiaotong Uniνersity, Dalian 116028, Liaoning Province, P. R. China
  • Received:2011-01-21 Revised:2011-03-10 Published:2011-05-31
  • Contact: LI Ya-MIin E-mail:ymli@djtu.edu.cn

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摘要：

基于Aguado等人拟合的APW势能面(PES), 运用准经典轨线(QCT)方法, 对反应Li+HF(ν=0, j=0)→LiF+H的动力学性质进行了计算. 主要研究了不同碰撞能条件下的反应截面、转动取向、产物散射角分布和竞争反应模式等. 结果表明, 该反应存在直接提取型和间接插入型两种反应模式, 在低能量下反应以间接插入反应模式为主, 能量大于200 meV时则以直接提取反应为主.

关键词: 反应截面, APW势能面, 准经典轨线方法

Abstract:

A theoretical study of the Li+HF (ν=0, j=0)→LiF+H reaction was carried out using the quasi- classical trajectory (QCT) method based on the latest APW potential energy surface (PES) obtained by Aguado et al. The reaction cross-section, rotational alignment, and angular distributions of the products were obtained at different collision energies. The results indicate that there are two reaction pathways, i.e., an abstraction pathway and an insertion pathway for this reaction. At a low collision energy the insertion mechanism is dominant whereas at high energy (E>200 meV) the abstraction mechanism is dominant.

Key words: Cross section, APW potential energy surface, Quasi-classical trajectory method