Calculation of the Rovibrational Partition Function Using Classical Methods with Quantum Corrections

Detalhes bibliográficos
Autor(a) principal: Prudente, Frederico V.
Data de Publicação: 2001
Outros Autores: Riganelli, Antonio, Varandas, António 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/10316/10365
https://doi.org/10.1021/jp0043928
Resumo: The rovibrational partition functions of diatomic molecules are calculated using a classical framework plus quantum, semiclassical, and semiempirical corrections. The most popular methods to calculate such corrections are briefly reviewed and applied to the benchmark H2 molecule. A novel hybrid scheme is proposed and applied to H2, HCl, and ArO. Each method is analyzed with a view to find an economical way to calculate such corrections for polyatomic systems.
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spelling Calculation of the Rovibrational Partition Function Using Classical Methods with Quantum CorrectionsThe rovibrational partition functions of diatomic molecules are calculated using a classical framework plus quantum, semiclassical, and semiempirical corrections. The most popular methods to calculate such corrections are briefly reviewed and applied to the benchmark H2 molecule. A novel hybrid scheme is proposed and applied to H2, HCl, and ArO. Each method is analyzed with a view to find an economical way to calculate such corrections for polyatomic systems.American Chemical Society2001-05-31info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/10365http://hdl.handle.net/10316/10365https://doi.org/10.1021/jp0043928engThe Journal of Physical Chemistry A. 105:21 (2001) 5272-52791089-5639Prudente, Frederico V.Riganelli, AntonioVarandas, António 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:RCAAP2020-05-25T13:13:23Zoai:estudogeral.uc.pt:10316/10365Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:14.227693Repositório 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 Calculation of the Rovibrational Partition Function Using Classical Methods with Quantum Corrections
title Calculation of the Rovibrational Partition Function Using Classical Methods with Quantum Corrections
spellingShingle Calculation of the Rovibrational Partition Function Using Classical Methods with Quantum Corrections
Prudente, Frederico V.
title_short Calculation of the Rovibrational Partition Function Using Classical Methods with Quantum Corrections
title_full Calculation of the Rovibrational Partition Function Using Classical Methods with Quantum Corrections
title_fullStr Calculation of the Rovibrational Partition Function Using Classical Methods with Quantum Corrections
title_full_unstemmed Calculation of the Rovibrational Partition Function Using Classical Methods with Quantum Corrections
title_sort Calculation of the Rovibrational Partition Function Using Classical Methods with Quantum Corrections
author Prudente, Frederico V.
author_facet Prudente, Frederico V.
Riganelli, Antonio
Varandas, António J. C.
author_role author
author2 Riganelli, Antonio
Varandas, António J. C.
author2_role author
author
dc.contributor.author.fl_str_mv Prudente, Frederico V.
Riganelli, Antonio
Varandas, António J. C.
description The rovibrational partition functions of diatomic molecules are calculated using a classical framework plus quantum, semiclassical, and semiempirical corrections. The most popular methods to calculate such corrections are briefly reviewed and applied to the benchmark H2 molecule. A novel hybrid scheme is proposed and applied to H2, HCl, and ArO. Each method is analyzed with a view to find an economical way to calculate such corrections for polyatomic systems.
publishDate 2001
dc.date.none.fl_str_mv 2001-05-31
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/10316/10365
http://hdl.handle.net/10316/10365
https://doi.org/10.1021/jp0043928
url http://hdl.handle.net/10316/10365
https://doi.org/10.1021/jp0043928
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv The Journal of Physical Chemistry A. 105:21 (2001) 5272-5279
1089-5639
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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)
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