Monte Carlo Simulation Approach to Internal Partition Functions for van der Waals Molecules

Detalhes bibliográficos
Autor(a) principal: Riganelli, A.
Data de Publicação: 1999
Outros Autores: Wang, W., Varandas, A. 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/10316/10412
https://doi.org/10.1021/jp991494t
Resumo: Classical Monte Carlo simulation methods have been used to evaluate the internal partition function of diatomic and triatomic van der Waals molecules. All simulation methods are simple to implement and are shown to yield very accurate results for Ar···O, Ar···O2, and Ar···CN when compared with the corresponding exact quantum mechanical results. Their efficiencies are also examined.
id RCAP_1849f8b98d950dd04d662a0d9f870777
oai_identifier_str oai:estudogeral.uc.pt:10316/10412
network_acronym_str RCAP
network_name_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository_id_str 7160
spelling Monte Carlo Simulation Approach to Internal Partition Functions for van der Waals MoleculesClassical Monte Carlo simulation methods have been used to evaluate the internal partition function of diatomic and triatomic van der Waals molecules. All simulation methods are simple to implement and are shown to yield very accurate results for Ar···O, Ar···O2, and Ar···CN when compared with the corresponding exact quantum mechanical results. Their efficiencies are also examined.American Chemical Society1999-10-14info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/10412http://hdl.handle.net/10316/10412https://doi.org/10.1021/jp991494tengThe Journal of Physical Chemistry A. 103:41 (1999) 8303-83081089-5639Riganelli, A.Wang, W.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:RCAAP2021-10-18T11:34:54Zoai:estudogeral.uc.pt:10316/10412Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:28.457529Repositório 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 Monte Carlo Simulation Approach to Internal Partition Functions for van der Waals Molecules
title Monte Carlo Simulation Approach to Internal Partition Functions for van der Waals Molecules
spellingShingle Monte Carlo Simulation Approach to Internal Partition Functions for van der Waals Molecules
Riganelli, A.
title_short Monte Carlo Simulation Approach to Internal Partition Functions for van der Waals Molecules
title_full Monte Carlo Simulation Approach to Internal Partition Functions for van der Waals Molecules
title_fullStr Monte Carlo Simulation Approach to Internal Partition Functions for van der Waals Molecules
title_full_unstemmed Monte Carlo Simulation Approach to Internal Partition Functions for van der Waals Molecules
title_sort Monte Carlo Simulation Approach to Internal Partition Functions for van der Waals Molecules
author Riganelli, A.
author_facet Riganelli, A.
Wang, W.
Varandas, A. J. C.
author_role author
author2 Wang, W.
Varandas, A. J. C.
author2_role author
author
dc.contributor.author.fl_str_mv Riganelli, A.
Wang, W.
Varandas, A. J. C.
description Classical Monte Carlo simulation methods have been used to evaluate the internal partition function of diatomic and triatomic van der Waals molecules. All simulation methods are simple to implement and are shown to yield very accurate results for Ar···O, Ar···O2, and Ar···CN when compared with the corresponding exact quantum mechanical results. Their efficiencies are also examined.
publishDate 1999
dc.date.none.fl_str_mv 1999-10-14
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/10316/10412
http://hdl.handle.net/10316/10412
https://doi.org/10.1021/jp991494t
url http://hdl.handle.net/10316/10412
https://doi.org/10.1021/jp991494t
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv The Journal of Physical Chemistry A. 103:41 (1999) 8303-8308
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
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str 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
repository.mail.fl_str_mv
_version_ 1799133906312626176

Registros relacionados