A Theoretical Study of Rate Coefficients for the O + NO Vibrational Relaxation

• Autor(a) principal: Caridade, P. J. S. B.
• Data de Publicação: 2008
• Outros Autores: Mota, V. C., Mohallem, J. R., Varandas, A. J. C.
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
• Texto Completo: http://hdl.handle.net/10316/10442; https://doi.org/10.1021/jp075419r

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.