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

Quantum dynamics calculations are reported for N + NH -> N-2 + H reaction on the lowest doublet state potential energy surface of HN2 [26]. The calculations have been performed for J = 0 using the timedependent real wavepacket approach [29]. Reaction probabilities for total energies between 0.1 and 0.7 eV 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. (C) 2013 Elsevier B.V. All rights reserved.