Time-dependent wave packet calculation of the LiH + H reactive scattering on a new potential energy surface

Abstract

A new potential energy surface is proposed for the ground electronic state of LiH2 and the quantum wave packet calculation for LiH+H reaction is performed. The full configuration interaction method and an aug-cc-pVQZ basis set are employed to calculate the potential energy for a set of criteriously selected geometries. The many-body expansion procedure is used to describe the analytical PES function. The new PES leads to a very different wave packet dynamics for both exothermic (Li+H2) and thermoneutral (H+LiH) reactions when compared with the previous ones.