A novel accurate representation of a double-valued potential energy surface by the DMBE method. Application to triplet H3+(a3E')

Detalhes bibliográficos
Autor(a) principal: Varandas, António J. C.
Data de Publicação: 2005
Outros Autores: Alijah, Alexander, Cernei, Mihail
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10316/5112
https://doi.org/10.1016/j.chemphys.2004.03.023
Resumo: Standard single-valued double many-body expansion (DMBE) theory has been extended to allow an accurate representation of a double-valued potential energy surface. With this new theory, the degeneracy of the two sheets along the conical intersection line can be guaranteed by construction. The method has been applied to the lowest triplet state of H3+ (a3E') for which the lowest vibrational levels have also been calculated.
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spelling A novel accurate representation of a double-valued potential energy surface by the DMBE method. Application to triplet H3+(a3E')Standard single-valued double many-body expansion (DMBE) theory has been extended to allow an accurate representation of a double-valued potential energy surface. With this new theory, the degeneracy of the two sheets along the conical intersection line can be guaranteed by construction. The method has been applied to the lowest triplet state of H3+ (a3E') for which the lowest vibrational levels have also been calculated.http://www.sciencedirect.com/science/article/B6TFM-4CBW75D-2/1/bb6e2ecf70e3f135f9cdcb440dadc52f2005info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleaplication/PDFhttp://hdl.handle.net/10316/5112http://hdl.handle.net/10316/5112https://doi.org/10.1016/j.chemphys.2004.03.023engChemical Physics. 308:3 (2005) 285-295Varandas, António J. C.Alijah, AlexanderCernei, Mihailinfo: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:RCAAP2020-11-06T16:48:52Zoai:estudogeral.uc.pt:10316/5112Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:19.101439Repositório 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 A novel accurate representation of a double-valued potential energy surface by the DMBE method. Application to triplet H3+(a3E')
title A novel accurate representation of a double-valued potential energy surface by the DMBE method. Application to triplet H3+(a3E')
spellingShingle A novel accurate representation of a double-valued potential energy surface by the DMBE method. Application to triplet H3+(a3E')
Varandas, António J. C.
title_short A novel accurate representation of a double-valued potential energy surface by the DMBE method. Application to triplet H3+(a3E')
title_full A novel accurate representation of a double-valued potential energy surface by the DMBE method. Application to triplet H3+(a3E')
title_fullStr A novel accurate representation of a double-valued potential energy surface by the DMBE method. Application to triplet H3+(a3E')
title_full_unstemmed A novel accurate representation of a double-valued potential energy surface by the DMBE method. Application to triplet H3+(a3E')
title_sort A novel accurate representation of a double-valued potential energy surface by the DMBE method. Application to triplet H3+(a3E')
author Varandas, António J. C.
author_facet Varandas, António J. C.
Alijah, Alexander
Cernei, Mihail
author_role author
author2 Alijah, Alexander
Cernei, Mihail
author2_role author
author
dc.contributor.author.fl_str_mv Varandas, António J. C.
Alijah, Alexander
Cernei, Mihail
description Standard single-valued double many-body expansion (DMBE) theory has been extended to allow an accurate representation of a double-valued potential energy surface. With this new theory, the degeneracy of the two sheets along the conical intersection line can be guaranteed by construction. The method has been applied to the lowest triplet state of H3+ (a3E') for which the lowest vibrational levels have also been calculated.
publishDate 2005
dc.date.none.fl_str_mv 2005
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/10316/5112
http://hdl.handle.net/10316/5112
https://doi.org/10.1016/j.chemphys.2004.03.023
url http://hdl.handle.net/10316/5112
https://doi.org/10.1016/j.chemphys.2004.03.023
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Chemical Physics. 308:3 (2005) 285-295
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)
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