The O + NO(v) Vibrational Relaxation Processes Revisited

We have carried out a quasiclassical trajectory study of the O + NO­(v) energy transfer process using DMBE potential energy surfaces for the ground-states of the 2A′ and 2A″ manifolds. State-to-state vibrational relaxation rate constants have been computed over the temperature range 298 and 3000 K a...

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Published inThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 122; no. 24; pp. 5299 - 5310
Main Authors Caridade, P. J. S. B, Li, Jing, Mota, V. C, Varandas, A. J. C
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 21.06.2018
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Summary:We have carried out a quasiclassical trajectory study of the O + NO­(v) energy transfer process using DMBE potential energy surfaces for the ground-states of the 2A′ and 2A″ manifolds. State-to-state vibrational relaxation rate constants have been computed over the temperature range 298 and 3000 K and initial vibrational states between v = 1 and 9. The momentum-Gaussian binning approach has been employed to calculate the probability of the vibrational transitions. A comparison of the calculated state-to-state rate coefficients with the results from experimental studies and previous theoretical calculations shows the relevance of the 1 2A″ potential energy surface to the title vibrational relaxation process.
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ISSN:1089-5639
1520-5215
DOI:10.1021/acs.jpca.8b03431