Time-dependent wave packet studies of the abstraction and exchange channels of the H + NaH+ reaction

Abstract

The abstraction reaction H + NaH+ (v0 = 0, j0 = 0) → Na+ + H2 and exchange reaction H′ + NaH+ (v0 = 0, j0 = 0) → NaH′+ + H were studied using the time-dependent wave packet method with second order split operator in the collision energy range from 0.01 to 1.0 eV. A new global potential energy surface (PES), which was reported by Yuan and co-workers (2018 Chem. Phys. Lett. 700 122), was used in the present dynamics calculation. The dynamics properties such as reaction probability, integral cross section, differential cross section, and the distribution of the product were presented in the present work. The results show that direct abstraction mechanism is dominated in abstraction reaction whereas the ‘rebound’ mechanism plays a dominant role in exchange reaction.