Vibrational Calculations for the HD2 First-Excited Electronic State Using a Coordinate-Transformation Technique

Detalhes bibliográficos
Autor(a) principal: Xu, Z. R.
Data de Publicação: 2001
Outros Autores: 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/10316/10332
https://doi.org/10.1021/jp0033364
Resumo: We report calculations of the vibrational spectrum of HD2 in its first-excited electronic state by using a coordinate-transformation technique. The implications of the geometric phase (GP) effect in the spectrum have been investigated. The results show that the lowest 45 vibrational levels calculated using the traditional Longuet−Higgins phase (phi/2, where phi is the pseudorotation angle) are in good agreement with those obtained by using a single-surface generalized Born−Oppenheimer equation previously reported by the authors.
id RCAP_755ba6579fc7c3fba6945a710844636b
oai_identifier_str oai:estudogeral.uc.pt:10316/10332
network_acronym_str RCAP
network_name_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository_id_str 7160
spelling Vibrational Calculations for the HD2 First-Excited Electronic State Using a Coordinate-Transformation TechniqueWe report calculations of the vibrational spectrum of HD2 in its first-excited electronic state by using a coordinate-transformation technique. The implications of the geometric phase (GP) effect in the spectrum have been investigated. The results show that the lowest 45 vibrational levels calculated using the traditional Longuet−Higgins phase (phi/2, where phi is the pseudorotation angle) are in good agreement with those obtained by using a single-surface generalized Born−Oppenheimer equation previously reported by the authors.American Chemical Society2001-03-22info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/10332http://hdl.handle.net/10316/10332https://doi.org/10.1021/jp0033364engThe Journal of Physical Chemistry A. 105:11 (2001) 2246-22501089-5639Xu, Z. R.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:RCAAP2019-06-01T21:36:52Zoai:estudogeral.uc.pt:10316/10332Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:13.697670Repositório 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 Vibrational Calculations for the HD2 First-Excited Electronic State Using a Coordinate-Transformation Technique
title Vibrational Calculations for the HD2 First-Excited Electronic State Using a Coordinate-Transformation Technique
spellingShingle Vibrational Calculations for the HD2 First-Excited Electronic State Using a Coordinate-Transformation Technique
Xu, Z. R.
title_short Vibrational Calculations for the HD2 First-Excited Electronic State Using a Coordinate-Transformation Technique
title_full Vibrational Calculations for the HD2 First-Excited Electronic State Using a Coordinate-Transformation Technique
title_fullStr Vibrational Calculations for the HD2 First-Excited Electronic State Using a Coordinate-Transformation Technique
title_full_unstemmed Vibrational Calculations for the HD2 First-Excited Electronic State Using a Coordinate-Transformation Technique
title_sort Vibrational Calculations for the HD2 First-Excited Electronic State Using a Coordinate-Transformation Technique
author Xu, Z. R.
author_facet Xu, Z. R.
Varandas, A. J. C.
author_role author
author2 Varandas, A. J. C.
author2_role author
dc.contributor.author.fl_str_mv Xu, Z. R.
Varandas, A. J. C.
description We report calculations of the vibrational spectrum of HD2 in its first-excited electronic state by using a coordinate-transformation technique. The implications of the geometric phase (GP) effect in the spectrum have been investigated. The results show that the lowest 45 vibrational levels calculated using the traditional Longuet−Higgins phase (phi/2, where phi is the pseudorotation angle) are in good agreement with those obtained by using a single-surface generalized Born−Oppenheimer equation previously reported by the authors.
publishDate 2001
dc.date.none.fl_str_mv 2001-03-22
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/10316/10332
http://hdl.handle.net/10316/10332
https://doi.org/10.1021/jp0033364
url http://hdl.handle.net/10316/10332
https://doi.org/10.1021/jp0033364
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv The Journal of Physical Chemistry A. 105:11 (2001) 2246-2250
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
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_ 1799133904745005056

Registros relacionados