Adiabatic wavepacket dynamics study of the N + NH → N2 + H reaction on the ground-state potential energy surface

Abstract

Quantum dynamics calculations are reported for N+NH→N2+H reaction on the lowest doublet state potential energy surface of HN2[26]. The calculations have been performed for J=0 using the time-dependent real wavepacket approach [29]. Reaction probabilities for total energies between 0.1 and 0.7eV are presented, as well as vibrational and rotational state distributions for products at three total energies. Integral cross sections obtained by the J-shifting method, and the rate constant as a function of temperature are also given.