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

Detalhes bibliográficos
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
Resumo: 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.
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spelling A Theoretical Study of Rate Coefficients for the O + NO Vibrational RelaxationQuasi-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.American Chemical Society2008-02-07info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/10442http://hdl.handle.net/10316/10442https://doi.org/10.1021/jp075419rengThe Journal of Physical Chemistry A. 112:5 (2008) 960-9651089-5639Caridade, P. J. S. B.Mota, V. C.Mohallem, J. R.Varandas, A. J. C.info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2019-06-01T21:39:11Zoai:estudogeral.uc.pt:10316/10442Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:30.525788Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv A Theoretical Study of Rate Coefficients for the O + NO Vibrational Relaxation
title A Theoretical Study of Rate Coefficients for the O + NO Vibrational Relaxation
spellingShingle A Theoretical Study of Rate Coefficients for the O + NO Vibrational Relaxation
Caridade, P. J. S. B.
title_short A Theoretical Study of Rate Coefficients for the O + NO Vibrational Relaxation
title_full A Theoretical Study of Rate Coefficients for the O + NO Vibrational Relaxation
title_fullStr A Theoretical Study of Rate Coefficients for the O + NO Vibrational Relaxation
title_full_unstemmed A Theoretical Study of Rate Coefficients for the O + NO Vibrational Relaxation
title_sort A Theoretical Study of Rate Coefficients for the O + NO Vibrational Relaxation
author Caridade, P. J. S. B.
author_facet Caridade, P. J. S. B.
Mota, V. C.
Mohallem, J. R.
Varandas, A. J. C.
author_role author
author2 Mota, V. C.
Mohallem, J. R.
Varandas, A. J. C.
author2_role author
author
author
dc.contributor.author.fl_str_mv Caridade, P. J. S. B.
Mota, V. C.
Mohallem, J. R.
Varandas, A. J. C.
description 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.
publishDate 2008
dc.date.none.fl_str_mv 2008-02-07
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10316/10442
http://hdl.handle.net/10316/10442
https://doi.org/10.1021/jp075419r
url http://hdl.handle.net/10316/10442
https://doi.org/10.1021/jp075419r
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv The Journal of Physical Chemistry A. 112:5 (2008) 960-965
1089-5639
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
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reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
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