Energy and rotation-dependent stereodynamics of H（^2S） ＋ NH（a^1？） → H_2（X^1Σ_g^＋） ＋ N（^2D） reaction

Quasi-classical trajectory calculations are performed to study the stereodynamics of the H（~2S） ＋ NH（a~1？） →H_2（X~1Σ_g~＋） ＋ N（~2D） reaction based on the first excited state NH_2（1~2A＇） potential energy surface reported by Li et al.[Li Y Q and Varandas A J C 2010 J. Phys. Chem. A 114 9644] for the first time. We observe the changes of differential cross-sections at different collision energies and different initial reagent rotational excitations. The influence of collision energy on the k-k＇ distribution can be attributed to a purely impulsive effect. Initial reagent rotational excitation transforms the reaction mechanism from insertion to abstraction. The effect of initial reagent rotational excitations on k-k＇ distribution can be explained by the rotational excitation enlarging the rotational rate of reagent NH in the entrance channel to reduce the probability of collision between incidence H atom and H atom of target molecular. We also investigate the changes of vector correlations and find that the rotational angular momentum vector j＇ of the product H_2 is not only aligned, but also oriented along the y axis. The alignment parameter, the disposal of total angular momentum and the reaction mechanism are all analyzed carefully to explain the polarization behavior of the product rotational angular moment.