Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10442
Title: A Theoretical Study of Rate Coefficients for the O + NO Vibrational Relaxation
Authors: Caridade, P. J. S. B. 
Mota, V. C. 
Mohallem, J. R. 
Varandas, A. J. C. 
Issue Date: 7-Feb-2008
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 112:5 (2008) 960-965
Abstract: Quasi-classical trajectories have been integrated to study the vibrational relaxation of the O + NO(v) process as a function of the initial vibrational quantum number for T = 298 K, 1500 K, and 3000 K. Two reliable potential energy surfaces have been employed for the A‘ and A‘ ‘ doublet states of NO2. The calculated vibrational relaxation rate constants show a nearly v-independent behavior at room temperature and a moderate increase with v for higher temperatures. Although deviating significantly from the recommended values, good agreement with recent experimental results has been obtained. The importance of multi-quantum transitions is also analyzed.
URI: http://hdl.handle.net/10316/10442
ISSN: 1089-5639
DOI: 10.1021/jp075419r
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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