Calculation of the Rovibrational Partition Function Using Classical Methods with Quantum Corrections
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/10316/10365 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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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 |
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 |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
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RCAAP |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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