Affordable Access

Publisher Website

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

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
592
Identifiers
DOI: 10.1016/j.cplett.2013.12.017

Abstract

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.

There are no comments yet on this publication. Be the first to share your thoughts.