Non-adiabatic quantum dynamics studies for the H plus LiD reaction

The non-adiabatic dynamics studies of the H + LiD (v0 = 0, j 0 = 0) reaction were performed using time dependent wave packet method based on the diabatic potential energy surfaces reported by He et al. The dynamics properties of the Li(2 s)/Li(2p) + HD and D + LiH channels are studied at state-to-state level of theory. The collision reaction process and the influence of non-adiabatic effects on the reaction are discussed in detail. In addition, some meaningful dynamics properties such as reaction probabilities, integral/differential cross sections, rate constants are calculated. The total integral cross sections are compared with the values reported by Bai et al. and good agreement is achieved with each other. The differential cross sections of these three channels indicate that the direct abstraction mechanism dominates the Li(2 s) + HD channel, whereas the complex forming mechanism plays a dominant role in the Li(2p) + HD and D + LiH channels.