Cross sections for vibrational inhibition at low collision energies for the reaction H + Li2(X1Σ g + ) → Li + LiH (X1Σ+)

Abstract

A time-dependent wave packet dynamics study of the H + Li2 reaction has been performed on the novel HLi2(X2A′) potential energy surface [Y.Z. Song, Y.Q. Li, S.B. Gao, Q.T. Meng, Eur. Phys. J. D 68, 1 (2014)]. The v-dependent reaction probabilities and integral cross sections are presented as a function of collision energies. From the v-dependent behaviour of integral cross sections, it can be seen that the vibrational excitation of the reactant Li2 hinders the reactivity at low collision energies. Furthermore, the comparison of j-dependent reaction probabilities indicates that Li2 rotation also hinders the reaction.