Non-adiabatic dynamics investigations of the D + LiH reaction

The non-adiabatic dynamics of the D + LiH reaction were studied using the time-dependent wave packet method in the collision energy range from 0 to 1.0 eV. The non-adiabatic effects on the Li(2s)/ Li(2p) + HD and H + LiD channels are discussed in detail, and some meaningful dynamical results are reported. The dynamics results indicate that the non-adiabatic effects strengthen with the increase of collision energy, and weaken with the increase of centrifugal potential. The differential cross-section results indicate that the forward abstraction mechanism is dominant for the Li(2s) + HD channel. In the low-energy region, the forward extraction mechanism is dominant for the Li(2p) + HD channel. However, as the energy increases, there is a transition from the forward extraction mechanism to the backward rebound mechanism. For the H + LiD channel, the insertion mechanism is dominant.