Time-dependent wave packet dynamics study of non-adiabatic Li(2p) + HD → LiH/LiD + D/H reaction in a diabatic representation

Abstract

Based on the HYLC PESs, non-adiabatic dynamics of Li(2p) + HD → LiH/LiD + D/H reaction in a diabatic representation is investigated by using the time-dependent wave packet method. The reaction represents different mechanisms in the low and high energy regions. The calculated results show the reaction follows an insertion mechanism at low collision energies. In the high scattering energy region, the reaction is dominated by an abstraction pathway at high J partial waves, whereas the complex forming is favored at low J partial waves.