Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (06): 1357-1360.doi: 10.3866/PKU.WHXB20110625

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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

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

MSC2000: 

  • O643