Test studies on the potential energy surface and rate constant for the OH+O3 atmospheric reaction

Detalhes bibliográficos
Autor(a) principal: Varandas, A. J. C.
Data de Publicação: 2000
Outros Autores: Zhang, L.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10316/5235
https://doi.org/10.1016/S0009-2614(00)01222-7
Resumo: We report a single-valued potential energy surface for HO4(2A) from the double many-body expansion method. All n-body (n=2-4) energy terms are taken from published studies on the relevant fragments, with a five-body energy term of Gaussian form added to mimic the experimental activation energy for the OH(v=0)+O3 reaction. A detailed dynamics study of this reaction is also reported using classical trajectories. Good agreement with existing experimental data is obtained.
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spelling Test studies on the potential energy surface and rate constant for the OH+O3 atmospheric reactionWe report a single-valued potential energy surface for HO4(2A) from the double many-body expansion method. All n-body (n=2-4) energy terms are taken from published studies on the relevant fragments, with a five-body energy term of Gaussian form added to mimic the experimental activation energy for the OH(v=0)+O3 reaction. A detailed dynamics study of this reaction is also reported using classical trajectories. Good agreement with existing experimental data is obtained.http://www.sciencedirect.com/science/article/B6TFN-41WBCGK-M/1/f846c63bce20f7a4c43e3cdd2338c8522000info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleaplication/PDFhttp://hdl.handle.net/10316/5235http://hdl.handle.net/10316/5235https://doi.org/10.1016/S0009-2614(00)01222-7engChemical Physics Letters. 331:5-6 (2000) 474-482Varandas, A. J. C.Zhang, L.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:RCAAP2020-11-06T16:59:28Zoai:estudogeral.uc.pt:10316/5235Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:22.590453Repositório 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 Test studies on the potential energy surface and rate constant for the OH+O3 atmospheric reaction
title Test studies on the potential energy surface and rate constant for the OH+O3 atmospheric reaction
spellingShingle Test studies on the potential energy surface and rate constant for the OH+O3 atmospheric reaction
Varandas, A. J. C.
title_short Test studies on the potential energy surface and rate constant for the OH+O3 atmospheric reaction
title_full Test studies on the potential energy surface and rate constant for the OH+O3 atmospheric reaction
title_fullStr Test studies on the potential energy surface and rate constant for the OH+O3 atmospheric reaction
title_full_unstemmed Test studies on the potential energy surface and rate constant for the OH+O3 atmospheric reaction
title_sort Test studies on the potential energy surface and rate constant for the OH+O3 atmospheric reaction
author Varandas, A. J. C.
author_facet Varandas, A. J. C.
Zhang, L.
author_role author
author2 Zhang, L.
author2_role author
dc.contributor.author.fl_str_mv Varandas, A. J. C.
Zhang, L.
description We report a single-valued potential energy surface for HO4(2A) from the double many-body expansion method. All n-body (n=2-4) energy terms are taken from published studies on the relevant fragments, with a five-body energy term of Gaussian form added to mimic the experimental activation energy for the OH(v=0)+O3 reaction. A detailed dynamics study of this reaction is also reported using classical trajectories. Good agreement with existing experimental data is obtained.
publishDate 2000
dc.date.none.fl_str_mv 2000
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/10316/5235
http://hdl.handle.net/10316/5235
https://doi.org/10.1016/S0009-2614(00)01222-7
url http://hdl.handle.net/10316/5235
https://doi.org/10.1016/S0009-2614(00)01222-7
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Chemical Physics Letters. 331:5-6 (2000) 474-482
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv aplication/PDF
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
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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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