Quasiclassical-Trajectory Investigation on the Isotopic Effect of H(D)+LiF→H(D)F+Li (v = 0–4, j = 0) Reaction **Supported by the Jilin University under Grant No 419080106440, the Chinese National Fusion Project for the International Thermonuclear Experimental Reactor under Grant No 2010GB104003, and the National Natural Science Foundation of China under Grant No 10974069.

Abstract

A quasi-classical trajectory (QCT) method is employed to investigate the scalar properties and vector correlations of H+LiF→HF+Li and D+LiF→DF+Li reactions. The collision energy (Ecol = 4–25 kcal/mol) and vibrational excitation effects (v = 0–4) are studied by using the Aguado–Paniagua2-potential energy surface (AP2-PES) [J. Chem. Phys. 107 (1997) 10085]. The reaction probability, cross section and rate constant are calculated, which demonstrate obvious energy and vibrational excitation dependences in the probability, cross section, and a high-temperature region of the rate constant. In addition, two product angular distributions P(θr) and P(φr) are calculated to facilitate a deeper insight into vector correlations. The H+LiF→HF+Li and D+LiF→DF+Li reactions reveal strong isotopic effects. Moreover, these scalar and vector results of both the reactions show sensitive behaviors to the changes of vibrational levels and the collision energy.