Kinetics and dynamics of O + OClO reaction in a modified many-body expansion potential energy surface for ClO3
Autor(a) principal: | |
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Data de Publicação: | 2007 |
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/10316/8261 https://doi.org/10.1002/kin.20257 |
Resumo: | The ClO3 many-body expansion potential energy surface of Farantos and Murrell (Int J Quantum Chem 1978, 14, 659) has been modified along the minimum energy path for the reaction O + OClO rarr ClO + O2 such as to conform with the available kinetics data. The dynamics of the title reaction is also studied for temperatures of relevance in stratospheric chemistry. Two mechanisms for ClO + O2 formation are identified: (i) direct abstraction of a terminal oxygen atom from the OClO reactant and (ii) formation of an intermediate ClO3 complex followed by dissociation. The novel potential energy surface gives also a good description of the kinetics of the reaction Cl + O3 rarr ClO + O2. © 2007 Wiley Periodicals, Inc. Int J Chem Kinet 39: 422-430, 2007 |
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Kinetics and dynamics of O + OClO reaction in a modified many-body expansion potential energy surface for ClO3The ClO3 many-body expansion potential energy surface of Farantos and Murrell (Int J Quantum Chem 1978, 14, 659) has been modified along the minimum energy path for the reaction O + OClO rarr ClO + O2 such as to conform with the available kinetics data. The dynamics of the title reaction is also studied for temperatures of relevance in stratospheric chemistry. Two mechanisms for ClO + O2 formation are identified: (i) direct abstraction of a terminal oxygen atom from the OClO reactant and (ii) formation of an intermediate ClO3 complex followed by dissociation. The novel potential energy surface gives also a good description of the kinetics of the reaction Cl + O3 rarr ClO + O2. © 2007 Wiley Periodicals, Inc. Int J Chem Kinet 39: 422-430, 20072007info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/8261http://hdl.handle.net/10316/8261https://doi.org/10.1002/kin.20257engInternational Journal of Chemical Kinetics. 39:7 (2007) 422-430Teixeira, O. B. M.Marques, J. M. C.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:RCAAP2020-03-09T09:42:41Zoai:estudogeral.uc.pt:10316/8261Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:25.991197Repositório 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 |
Kinetics and dynamics of O + OClO reaction in a modified many-body expansion potential energy surface for ClO3 |
title |
Kinetics and dynamics of O + OClO reaction in a modified many-body expansion potential energy surface for ClO3 |
spellingShingle |
Kinetics and dynamics of O + OClO reaction in a modified many-body expansion potential energy surface for ClO3 Teixeira, O. B. M. |
title_short |
Kinetics and dynamics of O + OClO reaction in a modified many-body expansion potential energy surface for ClO3 |
title_full |
Kinetics and dynamics of O + OClO reaction in a modified many-body expansion potential energy surface for ClO3 |
title_fullStr |
Kinetics and dynamics of O + OClO reaction in a modified many-body expansion potential energy surface for ClO3 |
title_full_unstemmed |
Kinetics and dynamics of O + OClO reaction in a modified many-body expansion potential energy surface for ClO3 |
title_sort |
Kinetics and dynamics of O + OClO reaction in a modified many-body expansion potential energy surface for ClO3 |
author |
Teixeira, O. B. M. |
author_facet |
Teixeira, O. B. M. Marques, J. M. C. Varandas, A. J. C. |
author_role |
author |
author2 |
Marques, J. M. C. Varandas, A. J. C. |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Teixeira, O. B. M. Marques, J. M. C. Varandas, A. J. C. |
description |
The ClO3 many-body expansion potential energy surface of Farantos and Murrell (Int J Quantum Chem 1978, 14, 659) has been modified along the minimum energy path for the reaction O + OClO rarr ClO + O2 such as to conform with the available kinetics data. The dynamics of the title reaction is also studied for temperatures of relevance in stratospheric chemistry. Two mechanisms for ClO + O2 formation are identified: (i) direct abstraction of a terminal oxygen atom from the OClO reactant and (ii) formation of an intermediate ClO3 complex followed by dissociation. The novel potential energy surface gives also a good description of the kinetics of the reaction Cl + O3 rarr ClO + O2. © 2007 Wiley Periodicals, Inc. Int J Chem Kinet 39: 422-430, 2007 |
publishDate |
2007 |
dc.date.none.fl_str_mv |
2007 |
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/10316/8261 http://hdl.handle.net/10316/8261 https://doi.org/10.1002/kin.20257 |
url |
http://hdl.handle.net/10316/8261 https://doi.org/10.1002/kin.20257 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
International Journal of Chemical Kinetics. 39:7 (2007) 422-430 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.source.none.fl_str_mv |
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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 |
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