Issue 33, 2010
From the journal:

Physical Chemistry Chemical Physics

Nonadiabatic quantum dynamics calculations for the N + NH → N2 + H reaction

Huan Yang,a   M. Hankel,b   Antonio Varandasc  and  Keli Han*a  

* Corresponding authors

a State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China
E-mail: klhan@dicp.ac.cn

b Centre for Computational Molecular Science, Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, Australia

c Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal

Abstract

Nonadiabatic quantum dynamics calculations on the two coupled potential energy surfaces (PESs) (12A′ and 22A′) 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.

Graphical abstract: Nonadiabatic quantum dynamics calculations for the N + NH → N2 + H reaction

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Article information

DOI
https://doi.org/10.1039/C003930F
Article type
Communication
Submitted
05 Mar 2010
Accepted
15 Jun 2010
First published
07 Jul 2010

Phys. Chem. Chem. Phys., 2010,12, 9619-9623

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Nonadiabatic quantum dynamics calculations for the N + NH → N2 + H reaction

H. Yang, M. Hankel, A. Varandas and K. Han, Phys. Chem. Chem. Phys., 2010, 12, 9619 DOI: 10.1039/C003930F

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