Kinetics and dynamics of O + OClO reaction in a modified many-body expansion potential energy surface for ClO3

Detalhes bibliográficos
Autor(a) principal: Teixeira, O. B. M.
Data de Publicação: 2007
Outros Autores: Marques, J. M. C., 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/10316/8261
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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spelling 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
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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
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