statetostatequantumdynamicsofthen4sh2x1nhx3h2sreactionanditsreactionmechanismanalysis

Abstract

Quantum state-to-state dynamics of the N(4~S)+H_2(X~1∑~+)→NH(X~3∑~-)+H(~2S) reaction is reported in an accurate novel potential energy surface constructed by Zhai et al. (2011 J. Chem. Phys. 135 104314). The time-dependent wave packet method, which is implemented on graphics processing units, is used to calculate the differential cross sections. The influences of the collision energy on the product state-resolved integral cross sections and total differential cross sections are calculated and discussed. It is found that the products NH are predominated by the backward scattering due to the small impact parameter collisions, with only minor components being forward and sideways scattered, and have an inverted rotational distribution and no inversion in vibrational distributions; both rebound and stripping mechanisms exist in the case of high collision energies