Reactive scattering of an electronically-excited nitrogen atom with H-2 and its isotopic variants: N(D-2) + H-2/D-2/T-2

Abstract

Total reaction probabilities, integral cross sections and total rate constants of the N(D-2) + H-2 reaction and its isotopic variants were calculated using a time-dependent quantum wave packet method with a centrifugal sudden approximation on the latest reported global potential energy surface. The effect of rotational excitation of the diatoms and its projection quantum number on the behaviour of reaction probabilities was studied. Reaction probabilities were calculated using a flux wave packet method. The results indicate that the reaction kinetics are affected by intermolecular isotope and collision energies. (C) 2016 Elsevier B.V. All rights reserved.