Energy switching potential energy surfaces and spectra of the van der Waals modes for the ArHCN molecule

Detalhes bibliográficos
Autor(a) principal: Varandas, A. J. C.
Data de Publicação: 1998
Outros Autores: Rodrigues, S. P. J., Gomes, P. A. J.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10316/5274
https://doi.org/10.1016/S0009-2614(98)01159-2
Resumo: We report fully six-dimensional potential surfaces for ArHCN by using the energy switching method. They are valid for all energy regimes and hence suitable for studying the dynamics of a wealth of processes, ranging from the dissociative reaction Ar+HCN --> Ar+H+CN to the rovibrational spectroscopy of the ArHCN van der Waals molecule. Calculations of rovibrational energies with J=0 through J=6 arising from j=0 to j=1 levels of HCN are also presented.
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spelling Energy switching potential energy surfaces and spectra of the van der Waals modes for the ArHCN moleculeWe report fully six-dimensional potential surfaces for ArHCN by using the energy switching method. They are valid for all energy regimes and hence suitable for studying the dynamics of a wealth of processes, ranging from the dissociative reaction Ar+HCN --> Ar+H+CN to the rovibrational spectroscopy of the ArHCN van der Waals molecule. Calculations of rovibrational energies with J=0 through J=6 arising from j=0 to j=1 levels of HCN are also presented.http://www.sciencedirect.com/science/article/B6TFN-3VCVS9V-G/1/2fee7428d70955a4bf27a49331b154471998info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleaplication/PDFhttp://hdl.handle.net/10316/5274http://hdl.handle.net/10316/5274https://doi.org/10.1016/S0009-2614(98)01159-2engChemical Physics Letters. 297:5-6 (1998) 458-466Varandas, A. J. C.Rodrigues, S. P. J.Gomes, P. A. J.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:RCAAP2020-11-06T16:59:29Zoai:estudogeral.uc.pt:10316/5274Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:23.868444Repositório 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 Energy switching potential energy surfaces and spectra of the van der Waals modes for the ArHCN molecule
title Energy switching potential energy surfaces and spectra of the van der Waals modes for the ArHCN molecule
spellingShingle Energy switching potential energy surfaces and spectra of the van der Waals modes for the ArHCN molecule
Varandas, A. J. C.
title_short Energy switching potential energy surfaces and spectra of the van der Waals modes for the ArHCN molecule
title_full Energy switching potential energy surfaces and spectra of the van der Waals modes for the ArHCN molecule
title_fullStr Energy switching potential energy surfaces and spectra of the van der Waals modes for the ArHCN molecule
title_full_unstemmed Energy switching potential energy surfaces and spectra of the van der Waals modes for the ArHCN molecule
title_sort Energy switching potential energy surfaces and spectra of the van der Waals modes for the ArHCN molecule
author Varandas, A. J. C.
author_facet Varandas, A. J. C.
Rodrigues, S. P. J.
Gomes, P. A. J.
author_role author
author2 Rodrigues, S. P. J.
Gomes, P. A. J.
author2_role author
author
dc.contributor.author.fl_str_mv Varandas, A. J. C.
Rodrigues, S. P. J.
Gomes, P. A. J.
description We report fully six-dimensional potential surfaces for ArHCN by using the energy switching method. They are valid for all energy regimes and hence suitable for studying the dynamics of a wealth of processes, ranging from the dissociative reaction Ar+HCN --> Ar+H+CN to the rovibrational spectroscopy of the ArHCN van der Waals molecule. Calculations of rovibrational energies with J=0 through J=6 arising from j=0 to j=1 levels of HCN are also presented.
publishDate 1998
dc.date.none.fl_str_mv 1998
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/10316/5274
http://hdl.handle.net/10316/5274
https://doi.org/10.1016/S0009-2614(98)01159-2
url http://hdl.handle.net/10316/5274
https://doi.org/10.1016/S0009-2614(98)01159-2
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Chemical Physics Letters. 297:5-6 (1998) 458-466
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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