Isotopic effect on the dynamics of the H/D + LiH/LiD reactions: Isotopic effect in the H + LiH system

Abstract

The H/D+LiH/LiD (v=0,j=0)→H2/HD/D2+Li reactions are studied using the time-dependent wave packet (TDWP) and quasi-classical trajectory (QCT) methods on a ground state potential energy surface (PES). Integral cross sections and rate constants are calculated. The present quantum and classical integral cross sections are in good agreement with each other. The total integral cross sections and rate constants are found to be in reasonable agreement with the available literature results. We compare the dynamics among different isotopic variants of the reactions: the integral cross section of the D+LiH reaction is largest among the four reactions, and the rate constant of the H+LiH reaction is the largest one. We also analyze the state-to-state rate constants in detail, and find that not only the products are preferentially formed in their excited rovibrational states, but also the favored final state varies with temperature. Besides, the favored final states of the title reactions are different with each other because of the isotopic effect.