Nonadiabatic quantum dynamics calculations for the N + NH --> N(2) + H reaction.

Abstract

Nonadiabatic quantum dynamics calculations on the two coupled potential energy surfaces (PESs) (1(2)A' and 2(2)A') and also adiabatic quantum calculations on the lowest adiabatic PES are reported for the title reaction. Reaction probabilities for total angular momenta, J, varying from 0 to 160, are calculated to obtain the integral cross section (ICS) for collision energies ranging from 0.05 to 1.0 eV. Calculations using both the close coupling and the Centrifugal Sudden (CS) approximation are carried out to evaluate the role of Coriolis coupling effects for this reaction. The results of the nonadiabatic calculations show that the nonadiabatic effects in the title reaction for the initial state of NH (v = 0, j = 0) could be neglected, at least in the collision energy range considered in this study.

DOI: 10.1039/c003930f

Cite this paper

@article{Yang2010NonadiabaticQD, title={Nonadiabatic quantum dynamics calculations for the N + NH --> N(2) + H reaction.}, author={Huan Yang and Marlies Hankel and Ant{\'o}nio J. C. Varandas and Keli Han}, journal={Physical chemistry chemical physics : PCCP}, year={2010}, volume={12 33}, pages={9619-23} }