On the Rate Constant for the Association Reaction H + CN + Ar → HCN + Ar
Autor(a) principal: | |
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Data de Publicação: | 1999 |
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/10316/10409 https://doi.org/10.1021/jp9906076 |
Resumo: | The importance of the chaperon mechanism (via ArCN or ArH complex formation) is investigated for the title reaction. All calculations employ the classical trajectory method to obtain the reactive cross sections while the equilibrium constants are estimated from statistical mechanics. A detailed analysis of the various approximations to the equilibrium constant is presented. Exploratory calculations based on the energy transfer mechanism are also reported. In addition, the decay rates of the HCN* and ArCN* species are examined in order to get insight on the detailed microscopic molecular dynamics. The chaperon mechanism is found to be important only at low temperatures, while the energy-transfer mechanism dominates for moderate and high ones. |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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7160 |
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On the Rate Constant for the Association Reaction H + CN + Ar → HCN + ArThe importance of the chaperon mechanism (via ArCN or ArH complex formation) is investigated for the title reaction. All calculations employ the classical trajectory method to obtain the reactive cross sections while the equilibrium constants are estimated from statistical mechanics. A detailed analysis of the various approximations to the equilibrium constant is presented. Exploratory calculations based on the energy transfer mechanism are also reported. In addition, the decay rates of the HCN* and ArCN* species are examined in order to get insight on the detailed microscopic molecular dynamics. The chaperon mechanism is found to be important only at low temperatures, while the energy-transfer mechanism dominates for moderate and high ones.American Chemical Society1999-08-12info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/10409http://hdl.handle.net/10316/10409https://doi.org/10.1021/jp9906076engThe Journal of Physical Chemistry A. 103:32 (1999) 6366-63721089-5639Rodrigues, S. P. J.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:RCAAP2020-05-25T13:15:15Zoai:estudogeral.uc.pt:10316/10409Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:29.227004Repositório 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 |
On the Rate Constant for the Association Reaction H + CN + Ar → HCN + Ar |
title |
On the Rate Constant for the Association Reaction H + CN + Ar → HCN + Ar |
spellingShingle |
On the Rate Constant for the Association Reaction H + CN + Ar → HCN + Ar Rodrigues, S. P. J. |
title_short |
On the Rate Constant for the Association Reaction H + CN + Ar → HCN + Ar |
title_full |
On the Rate Constant for the Association Reaction H + CN + Ar → HCN + Ar |
title_fullStr |
On the Rate Constant for the Association Reaction H + CN + Ar → HCN + Ar |
title_full_unstemmed |
On the Rate Constant for the Association Reaction H + CN + Ar → HCN + Ar |
title_sort |
On the Rate Constant for the Association Reaction H + CN + Ar → HCN + Ar |
author |
Rodrigues, S. P. J. |
author_facet |
Rodrigues, S. P. J. Varandas, A. J. C. |
author_role |
author |
author2 |
Varandas, A. J. C. |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Rodrigues, S. P. J. Varandas, A. J. C. |
description |
The importance of the chaperon mechanism (via ArCN or ArH complex formation) is investigated for the title reaction. All calculations employ the classical trajectory method to obtain the reactive cross sections while the equilibrium constants are estimated from statistical mechanics. A detailed analysis of the various approximations to the equilibrium constant is presented. Exploratory calculations based on the energy transfer mechanism are also reported. In addition, the decay rates of the HCN* and ArCN* species are examined in order to get insight on the detailed microscopic molecular dynamics. The chaperon mechanism is found to be important only at low temperatures, while the energy-transfer mechanism dominates for moderate and high ones. |
publishDate |
1999 |
dc.date.none.fl_str_mv |
1999-08-12 |
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/10316/10409 http://hdl.handle.net/10316/10409 https://doi.org/10.1021/jp9906076 |
url |
http://hdl.handle.net/10316/10409 https://doi.org/10.1021/jp9906076 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
The Journal of Physical Chemistry A. 103:32 (1999) 6366-6372 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 |
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1799133906338840576 |