Toward a Single-Valued DMBE Potential Energy Surface for CHNO(3A). 1. Diatomic Fragments

Detalhes bibliográficos
Autor(a) principal: Jimeno, P.
Data de Publicação: 1997
Outros Autores: Rayez, J. C., Abreu, P. E., 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/10316/10319
https://doi.org/10.1021/jp9707201
Resumo: As a first step toward the construction of a single-valued double many-body expansion potential energy surface for CHNO(3A), we have carried out CASSCF and CASPT2 calculations of six diatomic curves, involving a total of nine electronic states. The ab initio curves have been represented analytically using the extended Hartree−Fock approximate correlation energy model. In all cases, the semiempirical curves have been found to agree well with the available spectroscopic RKR data.
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spelling Toward a Single-Valued DMBE Potential Energy Surface for CHNO(3A). 1. Diatomic FragmentsAs a first step toward the construction of a single-valued double many-body expansion potential energy surface for CHNO(3A), we have carried out CASSCF and CASPT2 calculations of six diatomic curves, involving a total of nine electronic states. The ab initio curves have been represented analytically using the extended Hartree−Fock approximate correlation energy model. In all cases, the semiempirical curves have been found to agree well with the available spectroscopic RKR data.American Chemical Society1997-06-26info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/10319http://hdl.handle.net/10316/10319https://doi.org/10.1021/jp9707201engThe Journal of Physical Chemistry A. 101:26 (1997) 4828-48341089-5639Jimeno, P.Rayez, J. C.Abreu, P. E.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:RCAAP2020-05-25T13:12:55Zoai:estudogeral.uc.pt:10316/10319Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:13.052655Repositório 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 Toward a Single-Valued DMBE Potential Energy Surface for CHNO(3A). 1. Diatomic Fragments
title Toward a Single-Valued DMBE Potential Energy Surface for CHNO(3A). 1. Diatomic Fragments
spellingShingle Toward a Single-Valued DMBE Potential Energy Surface for CHNO(3A). 1. Diatomic Fragments
Jimeno, P.
title_short Toward a Single-Valued DMBE Potential Energy Surface for CHNO(3A). 1. Diatomic Fragments
title_full Toward a Single-Valued DMBE Potential Energy Surface for CHNO(3A). 1. Diatomic Fragments
title_fullStr Toward a Single-Valued DMBE Potential Energy Surface for CHNO(3A). 1. Diatomic Fragments
title_full_unstemmed Toward a Single-Valued DMBE Potential Energy Surface for CHNO(3A). 1. Diatomic Fragments
title_sort Toward a Single-Valued DMBE Potential Energy Surface for CHNO(3A). 1. Diatomic Fragments
author Jimeno, P.
author_facet Jimeno, P.
Rayez, J. C.
Abreu, P. E.
Varandas, A. J. C.
author_role author
author2 Rayez, J. C.
Abreu, P. E.
Varandas, A. J. C.
author2_role author
author
author
dc.contributor.author.fl_str_mv Jimeno, P.
Rayez, J. C.
Abreu, P. E.
Varandas, A. J. C.
description As a first step toward the construction of a single-valued double many-body expansion potential energy surface for CHNO(3A), we have carried out CASSCF and CASPT2 calculations of six diatomic curves, involving a total of nine electronic states. The ab initio curves have been represented analytically using the extended Hartree−Fock approximate correlation energy model. In all cases, the semiempirical curves have been found to agree well with the available spectroscopic RKR data.
publishDate 1997
dc.date.none.fl_str_mv 1997-06-26
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/10316/10319
http://hdl.handle.net/10316/10319
https://doi.org/10.1021/jp9707201
url http://hdl.handle.net/10316/10319
https://doi.org/10.1021/jp9707201
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv The Journal of Physical Chemistry A. 101:26 (1997) 4828-4834
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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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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