Citation: LI Ya-Min, SUN Ping. Quasi-Classical Trajectory Study on the Reaction Kinetics of Li+HF(ν=0, j=0)→LiF+H[J]. Acta Physico-Chimica Sinica, ;2011, 27(06): 1357-1360. doi: 10.3866/PKU.WHXB20110625 shu

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 Date: 21 January 2011
Available Online: 5 May 2011

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.
- Cross section,
- APW potential energy surface,
- Quasi-classical trajectory method
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