Vibrational Calculations for the HD2 First-Excited Electronic State Using a Coordinate-Transformation Technique
Autor(a) principal: | |
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Data de Publicação: | 2001 |
Outros Autores: | |
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. |
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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 |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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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 |
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1799133904745005056 |