Single-Valued Double Many-Body Expansion Potential Energy Surface of Ground-State SO2

Detalhes bibliográficos
Autor(a) principal: Rodrigues, S. P. J.
Data de Publicação: 2002
Outros Autores: Sabín, J. A., 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/10316/10407
https://doi.org/10.1021/jp013482p
Resumo: An accurate single-valued double many-body expansion potential energy surface has been obtained for the ground electronic state of the sulfur dioxide molecule (SO2) by fitting novel ab initio energies suitably corrected by scaling its correlation energy. The stationary points of the new surface have been exhaustively analyzed, and the quality of the fit was appreciated from the stratified root-mean-square deviations between the points and the analytical potential.
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spelling Single-Valued Double Many-Body Expansion Potential Energy Surface of Ground-State SO2An accurate single-valued double many-body expansion potential energy surface has been obtained for the ground electronic state of the sulfur dioxide molecule (SO2) by fitting novel ab initio energies suitably corrected by scaling its correlation energy. The stationary points of the new surface have been exhaustively analyzed, and the quality of the fit was appreciated from the stratified root-mean-square deviations between the points and the analytical potential.American Chemical Society2002-01-24info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/10407http://hdl.handle.net/10316/10407https://doi.org/10.1021/jp013482pengThe Journal of Physical Chemistry A. 106:3 (2002) 556-5621089-5639Rodrigues, S. P. J.Sabín, J. A.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:RCAAP2020-05-25T13:14:09Zoai:estudogeral.uc.pt:10316/10407Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:15.418468Repositório 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 Single-Valued Double Many-Body Expansion Potential Energy Surface of Ground-State SO2
title Single-Valued Double Many-Body Expansion Potential Energy Surface of Ground-State SO2
spellingShingle Single-Valued Double Many-Body Expansion Potential Energy Surface of Ground-State SO2
Rodrigues, S. P. J.
title_short Single-Valued Double Many-Body Expansion Potential Energy Surface of Ground-State SO2
title_full Single-Valued Double Many-Body Expansion Potential Energy Surface of Ground-State SO2
title_fullStr Single-Valued Double Many-Body Expansion Potential Energy Surface of Ground-State SO2
title_full_unstemmed Single-Valued Double Many-Body Expansion Potential Energy Surface of Ground-State SO2
title_sort Single-Valued Double Many-Body Expansion Potential Energy Surface of Ground-State SO2
author Rodrigues, S. P. J.
author_facet Rodrigues, S. P. J.
Sabín, J. A.
Varandas, A. J. C.
author_role author
author2 Sabín, J. A.
Varandas, A. J. C.
author2_role author
author
dc.contributor.author.fl_str_mv Rodrigues, S. P. J.
Sabín, J. A.
Varandas, A. J. C.
description An accurate single-valued double many-body expansion potential energy surface has been obtained for the ground electronic state of the sulfur dioxide molecule (SO2) by fitting novel ab initio energies suitably corrected by scaling its correlation energy. The stationary points of the new surface have been exhaustively analyzed, and the quality of the fit was appreciated from the stratified root-mean-square deviations between the points and the analytical potential.
publishDate 2002
dc.date.none.fl_str_mv 2002-01-24
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/10316/10407
http://hdl.handle.net/10316/10407
https://doi.org/10.1021/jp013482p
url http://hdl.handle.net/10316/10407
https://doi.org/10.1021/jp013482p
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv The Journal of Physical Chemistry A. 106:3 (2002) 556-562
1089-5639
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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
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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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