Dynamics and kinetics of the S + HO2 reaction: A theoretical study
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/10316/8254 https://doi.org/10.1002/kin.20340 |
Resumo: | We report a quasi-classical trajectory study of the S + HO2 reaction using a previously reported global potential energy surface for the ground electronic state of HSO2. Zero-point energy leakage is approximately accounted for by using the vibrational energy quantum mechanical threshold method. Calculations are carried out both for specific ro-vibrational states of the reactants and thermalized ones, with rate constants being reported as a function of temperature. The results suggest that the title reaction is capture type, with OH and SO showing as the most favorable products. The internal energy distribution of such products and the reaction mechanism are also investigated. © 2008 Wiley Periodicals, Inc. Int J Chem Kinet 40: 533-540, 2008 |
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Dynamics and kinetics of the S + HO2 reaction: A theoretical studyWe report a quasi-classical trajectory study of the S + HO2 reaction using a previously reported global potential energy surface for the ground electronic state of HSO2. Zero-point energy leakage is approximately accounted for by using the vibrational energy quantum mechanical threshold method. Calculations are carried out both for specific ro-vibrational states of the reactants and thermalized ones, with rate constants being reported as a function of temperature. The results suggest that the title reaction is capture type, with OH and SO showing as the most favorable products. The internal energy distribution of such products and the reaction mechanism are also investigated. © 2008 Wiley Periodicals, Inc. Int J Chem Kinet 40: 533-540, 20082008info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/8254http://hdl.handle.net/10316/8254https://doi.org/10.1002/kin.20340engInternational Journal of Chemical Kinetics. 40:9 (2008) 533-540Ballester, M. Y.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:RCAAP2020-05-25T13:14:57Zoai:estudogeral.uc.pt:10316/8254Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:25.294733Repositório 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 |
Dynamics and kinetics of the S + HO2 reaction: A theoretical study |
title |
Dynamics and kinetics of the S + HO2 reaction: A theoretical study |
spellingShingle |
Dynamics and kinetics of the S + HO2 reaction: A theoretical study Ballester, M. Y. |
title_short |
Dynamics and kinetics of the S + HO2 reaction: A theoretical study |
title_full |
Dynamics and kinetics of the S + HO2 reaction: A theoretical study |
title_fullStr |
Dynamics and kinetics of the S + HO2 reaction: A theoretical study |
title_full_unstemmed |
Dynamics and kinetics of the S + HO2 reaction: A theoretical study |
title_sort |
Dynamics and kinetics of the S + HO2 reaction: A theoretical study |
author |
Ballester, M. Y. |
author_facet |
Ballester, M. Y. Varandas, A. J. C. |
author_role |
author |
author2 |
Varandas, A. J. C. |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Ballester, M. Y. Varandas, A. J. C. |
description |
We report a quasi-classical trajectory study of the S + HO2 reaction using a previously reported global potential energy surface for the ground electronic state of HSO2. Zero-point energy leakage is approximately accounted for by using the vibrational energy quantum mechanical threshold method. Calculations are carried out both for specific ro-vibrational states of the reactants and thermalized ones, with rate constants being reported as a function of temperature. The results suggest that the title reaction is capture type, with OH and SO showing as the most favorable products. The internal energy distribution of such products and the reaction mechanism are also investigated. © 2008 Wiley Periodicals, Inc. Int J Chem Kinet 40: 533-540, 2008 |
publishDate |
2008 |
dc.date.none.fl_str_mv |
2008 |
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/10316/8254 http://hdl.handle.net/10316/8254 https://doi.org/10.1002/kin.20340 |
url |
http://hdl.handle.net/10316/8254 https://doi.org/10.1002/kin.20340 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
International Journal of Chemical Kinetics. 40:9 (2008) 533-540 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
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 |
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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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1799133905775755264 |