A Theoretical Study of Rate Coefficients for the O + NO Vibrational Relaxation
Autor(a) principal: | |
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Data de Publicação: | 2008 |
Outros Autores: | , , |
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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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) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
instname_str |
Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
instacron_str |
RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
collection |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository.name.fl_str_mv |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
repository.mail.fl_str_mv |
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1799133906381832192 |