Theoretical study of the HS (v',,j' = 1) + O2;(v''=0,j''=1) reaction

Detalhes bibliográficos
Autor(a) principal: Ballester, M. Y.
Data de Publicação: 2008
Outros Autores: Guerrero, Y. O., Garrido, J. D.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10316/8255
https://doi.org/10.1002/qua.21591
Resumo: We report a theoretical study of the title four-atom reaction for a wide range of translational energies, considering the reactants in the ground vibrational state and also in some vibrationally excited levels of the HS radical. All calculations have employed the quasi-classical trajectory (QCT) method and a reported double many-body expansion potential energy surface for ground electronic state of HSO2. Cross sections as well as specific rate constants for HS elimination are reported and compared with literature data for such processes. To account the zero-point energy problem in QCT calculations, an internal energy quantum mechanics threshold (IEQMT) criteria is used. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
id RCAP_0d7b6c5aec3b7087bcb5689c8609ec3c
oai_identifier_str oai:estudogeral.uc.pt:10316/8255
network_acronym_str RCAP
network_name_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository_id_str 7160
spelling Theoretical study of the HS (v',,j' = 1) + O2;(v''=0,j''=1) reactionWe report a theoretical study of the title four-atom reaction for a wide range of translational energies, considering the reactants in the ground vibrational state and also in some vibrationally excited levels of the HS radical. All calculations have employed the quasi-classical trajectory (QCT) method and a reported double many-body expansion potential energy surface for ground electronic state of HSO2. Cross sections as well as specific rate constants for HS elimination are reported and compared with literature data for such processes. To account the zero-point energy problem in QCT calculations, an internal energy quantum mechanics threshold (IEQMT) criteria is used. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 20082008info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/8255http://hdl.handle.net/10316/8255https://doi.org/10.1002/qua.21591engInternational Journal of Quantum Chemistry. 108:10 (2008) 1705-1713Ballester, M. Y.Guerrero, Y. O.Garrido, J. D.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:RCAAP2020-05-25T13:15:03Zoai:estudogeral.uc.pt:10316/8255Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:26.589259Repositório 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 Theoretical study of the HS (v',,j' = 1) + O2;(v''=0,j''=1) reaction
title Theoretical study of the HS (v',,j' = 1) + O2;(v''=0,j''=1) reaction
spellingShingle Theoretical study of the HS (v',,j' = 1) + O2;(v''=0,j''=1) reaction
Ballester, M. Y.
title_short Theoretical study of the HS (v',,j' = 1) + O2;(v''=0,j''=1) reaction
title_full Theoretical study of the HS (v',,j' = 1) + O2;(v''=0,j''=1) reaction
title_fullStr Theoretical study of the HS (v',,j' = 1) + O2;(v''=0,j''=1) reaction
title_full_unstemmed Theoretical study of the HS (v',,j' = 1) + O2;(v''=0,j''=1) reaction
title_sort Theoretical study of the HS (v',,j' = 1) + O2;(v''=0,j''=1) reaction
author Ballester, M. Y.
author_facet Ballester, M. Y.
Guerrero, Y. O.
Garrido, J. D.
author_role author
author2 Guerrero, Y. O.
Garrido, J. D.
author2_role author
author
dc.contributor.author.fl_str_mv Ballester, M. Y.
Guerrero, Y. O.
Garrido, J. D.
description We report a theoretical study of the title four-atom reaction for a wide range of translational energies, considering the reactants in the ground vibrational state and also in some vibrationally excited levels of the HS radical. All calculations have employed the quasi-classical trajectory (QCT) method and a reported double many-body expansion potential energy surface for ground electronic state of HSO2. Cross sections as well as specific rate constants for HS elimination are reported and compared with literature data for such processes. To account the zero-point energy problem in QCT calculations, an internal energy quantum mechanics threshold (IEQMT) criteria is used. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 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/10316/8255
http://hdl.handle.net/10316/8255
https://doi.org/10.1002/qua.21591
url http://hdl.handle.net/10316/8255
https://doi.org/10.1002/qua.21591
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv International Journal of Quantum Chemistry. 108:10 (2008) 1705-1713
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
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
_version_ 1799133905811406848

Registros relacionados