Theoretical study of stereodynamics for the N + H2/D2/T2 reactions

Abstract

The effects of isotopic variants on stereodynamic properties for the title reactions have been investigated using a quasi-classical trajectory method based on the first excited state NH2(12A′) potential energy surface [Li Y Q and Varandas A J C 2010 J. Phys. Chem. A 114 9644]. The forward—backward symmetry scattering of the differential cross section can be observed, which demonstrates that all these reactions follow the insertion mechanism. Three angle distribution functions P(θr), P(φr), and P(θr, φr) with different collision energies and target molecules H2/D2/T2 are calculated. It is shown that the product rotational angular momentum is not only aligned, but also oriented along the direction perpendicular to the scattering plane. The title reaction is mainly governed by the “in-plane” mechanism through the calculated distribution function P(θr, θpr). The observable influences on the rotational polarization of the product by the isotopic substitution of H/D/T can be demonstrated.