Stereodynamics Study of Li+HF→LiF+H Reactions on X2A′ Potential Energy Surface at Collision Energies below 5.00 kcal/mol**Supported by the National Natural Science Foundation of China under Grants No 11274205.

Abstract

The product rotational polarizations of reaction Li+HF→LiF+H at different collision energies, as well as at the different vibrational states and rotational states, are calculated by using the quasi-classical trajectory method based on a new potential energy surface constructed by Aguado et al. [J. Chem. Phys. 119 (2003) 10088]. We investigate the alignment and the orientation of the product molecule by calculating the P(θr, ϕr) distributions describing polar angle distribution, the P(θr) distributions describing the k–j′ correlation and the P(ϕr) distributions describing the k–k′–j′ correlation. We also explore the dependence of reaction probabilities and cross sections on the rotational and vibrational quantum number of the title reaction. It is concluded that the vibrational state has more important impact on the angular distribution, reaction probability and cross section.