Dynamics studies of the Li(2S) + H2(X1Σg+) → LiH (X1Σ+) + H(2S) reaction by time-dependent wave packet and quasi-classical trajectory methods

Abstract

Based on the potential energy surface reported by Yuan and co-workers (Phys. Chem. Chem. Phys. 17 (2015) 11732–11739), the specific state (v0 = 0, j0 = 0) dynamics calculations of the Li(2S) + H2(X1Σg+) → LiH(X1Σ+) + H(2S) reaction were performed using the time-dependent wave packet and quasi-classical trajectory methods in the collision energy range from 2.0 to 3.0 eV. The reaction probability, integral cross section, differential cross section, the distribution of LiH product and so on were reported at state-to-state level of theory. The results obtained by quasi-classical trajectory method are in good agreement with quantum values, which indicates that the quantum effect is not very apparent. The differential cross sections results indicate that the abstract reaction mechanism is dominant in the reaction.