Quasiclassical-Trajectory Investigation on the Isotopic Effect of H(D)+LiF→H(D)F+Li (v=0–4, j=0) Reaction

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 (E_col=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(θ_r) and P(φ_r) 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.