物理化学学报2011，Vol.27Issue(6)：1357-1360,4.
准经典轨线研究Li+HF(v=0,j=O)→LiF+H反应动力学
Quasi-Classical Trajectory Study on the Reaction Kinetics of Li+HF(v=0,j=0)→LiF+H
李亚民 1孙萍1
作者信息
- 1. 大连交通大学环境与化学工程学院,辽宁大连116028
- 折叠
摘要
Abstract
A theoretical study of the Li+HF (v=0, j=0)→LiF+H reaction was carried out using the quasiclassical 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.关键词
反应截面/APW势能面/准经典轨线方法Key words
Cross section/ APW potential energy surface/ Quasi-classical trajectory method分类
化学化工引用本文复制引用
李亚民,孙萍..准经典轨线研究Li+HF(v=0,j=O)→LiF+H反应动力学[J].物理化学学报,2011,27(6):1357-1360,4.
