Stereodynamics Study of Li+HF→LiF+H Reactions on X²A' Potential Energy Surface at Collision Energies below 5.00 kcal/mol

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(θ_r,φ_r) distributions describing polar angle distribution, the P(θ_r) distributions describing the k–j' correlation and the P(φ_r) 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.