Forbidden transitions in benzene

Detalhes bibliográficos
Autor(a) principal: Borges, I.
Data de Publicação: 2003
Outros Autores: Varandas, A. J. C., Rocha, A. B., Bielschowsky, C. E.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10316/5169
https://doi.org/10.1016/S0166-1280(02)00537-7
Resumo: We have computed the optical oscillator strengths for the symmetry-forbidden transitions 11B2u<--X and 11B1u<--X of benzene through vibronic coupling. Electronic transition dipole moments were calculated at the complete active space self consistent field level along the normal coordinates. Optical oscillator strengths for the sum of the total vibronic excitations are compared with available theoretical and experimental results.
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spelling Forbidden transitions in benzeneHerzberg-Teller effectVibronic couplingComplete active space self consistent field wavefunctionsWe have computed the optical oscillator strengths for the symmetry-forbidden transitions 11B2u<--X and 11B1u<--X of benzene through vibronic coupling. Electronic transition dipole moments were calculated at the complete active space self consistent field level along the normal coordinates. Optical oscillator strengths for the sum of the total vibronic excitations are compared with available theoretical and experimental results.http://www.sciencedirect.com/science/article/B6TGT-47HBX56-1/1/b28ef048e3354459492c79ea6db001752003info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleaplication/PDFhttp://hdl.handle.net/10316/5169http://hdl.handle.net/10316/5169https://doi.org/10.1016/S0166-1280(02)00537-7engJournal of Molecular Structure: THEOCHEM. 621:1-2 (2003) 99-105Borges, I.Varandas, A. J. C.Rocha, A. B.Bielschowsky, C. E.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:RCAAP2020-11-06T16:59:37Zoai:estudogeral.uc.pt:10316/5169Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:20.301771Repositório 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 Forbidden transitions in benzene
title Forbidden transitions in benzene
spellingShingle Forbidden transitions in benzene
Borges, I.
Herzberg-Teller effect
Vibronic coupling
Complete active space self consistent field wavefunctions
title_short Forbidden transitions in benzene
title_full Forbidden transitions in benzene
title_fullStr Forbidden transitions in benzene
title_full_unstemmed Forbidden transitions in benzene
title_sort Forbidden transitions in benzene
author Borges, I.
author_facet Borges, I.
Varandas, A. J. C.
Rocha, A. B.
Bielschowsky, C. E.
author_role author
author2 Varandas, A. J. C.
Rocha, A. B.
Bielschowsky, C. E.
author2_role author
author
author
dc.contributor.author.fl_str_mv Borges, I.
Varandas, A. J. C.
Rocha, A. B.
Bielschowsky, C. E.
dc.subject.por.fl_str_mv Herzberg-Teller effect
Vibronic coupling
Complete active space self consistent field wavefunctions
topic Herzberg-Teller effect
Vibronic coupling
Complete active space self consistent field wavefunctions
description We have computed the optical oscillator strengths for the symmetry-forbidden transitions 11B2u<--X and 11B1u<--X of benzene through vibronic coupling. Electronic transition dipole moments were calculated at the complete active space self consistent field level along the normal coordinates. Optical oscillator strengths for the sum of the total vibronic excitations are compared with available theoretical and experimental results.
publishDate 2003
dc.date.none.fl_str_mv 2003
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/10316/5169
http://hdl.handle.net/10316/5169
https://doi.org/10.1016/S0166-1280(02)00537-7
url http://hdl.handle.net/10316/5169
https://doi.org/10.1016/S0166-1280(02)00537-7
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Journal of Molecular Structure: THEOCHEM. 621:1-2 (2003) 99-105
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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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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