A quantum mechanical study of the astrophysically important reaction Li + HD+ (v = 0,1, j = 0): the effect of reagent vibrational and translational excitation on the angular distributions of LiH and LiD

Abstract

Accurate quantum reactive calculations for the reaction Li + HD (, ) have been performed on the potential energy surface of Martinazzo et al. [J. Chem. Phys. 119 (21), 11241 (2003)] with the time-dependent wave packet coupled-channel approach. The reaction probabilities reveal that the Coriolis coupling effect is significant to the title reaction particularly for the larger mass product LiD. The total differential cross-sections for LiH and LiD indicate that vibrational and translational excitation of HD stimulate products scatter in the forward regions. For the reaction, the products LiH and LiD in low vibrational states show pronounced sideways scattering, while products in higher vibrational states scatter preferentially towards forward/backward regions. For the reaction, the scattering in the forward regions is more intense than in the backward regions for both products in each vibrational state. An analysis of the total and state-resolved opacity functions reveal that the reactivity of the title reaction is promoted by high collisions, and that the angular distributions of the products correlate strongly with low and high J values.