Classical canonical transformation theory as a tool to describe multidimensional tunnelling in reactive scattering. Hopping method revisited and collinear H+H2 exchange reaction near the classical threshold
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/10316/10715 https://doi.org/10.1039/a808551j |
Resumo: | Classical canonical perturbation theory is applied in the vicinity of the saddle point for a chemical reaction. This is done by applying successive canonical transformations in the scope of the Gustavson–Birkhoff approach. It is shown that the calculated approximate classical integrals of motion can be used to describe classically forbidden tunnelling processes. They are also organically embedded into a hopping method to incorporate tunnelling effects into classical trajectory simulations of chemical reactions. The applicability of the proposed scheme is demonstrated for the collinear H+H2 exchange reaction using the double many-body expansion potential energy surface. |
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7160 |
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Classical canonical transformation theory as a tool to describe multidimensional tunnelling in reactive scattering. Hopping method revisited and collinear H+H2 exchange reaction near the classical thresholdClassical canonical perturbation theory is applied in the vicinity of the saddle point for a chemical reaction. This is done by applying successive canonical transformations in the scope of the Gustavson–Birkhoff approach. It is shown that the calculated approximate classical integrals of motion can be used to describe classically forbidden tunnelling processes. They are also organically embedded into a hopping method to incorporate tunnelling effects into classical trajectory simulations of chemical reactions. The applicability of the proposed scheme is demonstrated for the collinear H+H2 exchange reaction using the double many-body expansion potential energy surface.Fundação para a Ciência e Tecnologia, programas PRAXIS XXI e FEDER.Royal Society of Chemistry1999info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/10715http://hdl.handle.net/10316/10715https://doi.org/10.1039/a808551jengPhysical Chemistry Chemical Physics. 1 (1999) 1071-10791463-9076Mil'nikov, Gennady V.Varandas, 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:RCAAP2020-05-25T13:15:59Zoai:estudogeral.uc.pt:10316/10715Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:36.698578Repositório 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 |
Classical canonical transformation theory as a tool to describe multidimensional tunnelling in reactive scattering. Hopping method revisited and collinear H+H2 exchange reaction near the classical threshold |
title |
Classical canonical transformation theory as a tool to describe multidimensional tunnelling in reactive scattering. Hopping method revisited and collinear H+H2 exchange reaction near the classical threshold |
spellingShingle |
Classical canonical transformation theory as a tool to describe multidimensional tunnelling in reactive scattering. Hopping method revisited and collinear H+H2 exchange reaction near the classical threshold Mil'nikov, Gennady V. |
title_short |
Classical canonical transformation theory as a tool to describe multidimensional tunnelling in reactive scattering. Hopping method revisited and collinear H+H2 exchange reaction near the classical threshold |
title_full |
Classical canonical transformation theory as a tool to describe multidimensional tunnelling in reactive scattering. Hopping method revisited and collinear H+H2 exchange reaction near the classical threshold |
title_fullStr |
Classical canonical transformation theory as a tool to describe multidimensional tunnelling in reactive scattering. Hopping method revisited and collinear H+H2 exchange reaction near the classical threshold |
title_full_unstemmed |
Classical canonical transformation theory as a tool to describe multidimensional tunnelling in reactive scattering. Hopping method revisited and collinear H+H2 exchange reaction near the classical threshold |
title_sort |
Classical canonical transformation theory as a tool to describe multidimensional tunnelling in reactive scattering. Hopping method revisited and collinear H+H2 exchange reaction near the classical threshold |
author |
Mil'nikov, Gennady V. |
author_facet |
Mil'nikov, Gennady V. Varandas, António J. C. |
author_role |
author |
author2 |
Varandas, António J. C. |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Mil'nikov, Gennady V. Varandas, António J. C. |
description |
Classical canonical perturbation theory is applied in the vicinity of the saddle point for a chemical reaction. This is done by applying successive canonical transformations in the scope of the Gustavson–Birkhoff approach. It is shown that the calculated approximate classical integrals of motion can be used to describe classically forbidden tunnelling processes. They are also organically embedded into a hopping method to incorporate tunnelling effects into classical trajectory simulations of chemical reactions. The applicability of the proposed scheme is demonstrated for the collinear H+H2 exchange reaction using the double many-body expansion potential energy surface. |
publishDate |
1999 |
dc.date.none.fl_str_mv |
1999 |
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/10316/10715 http://hdl.handle.net/10316/10715 https://doi.org/10.1039/a808551j |
url |
http://hdl.handle.net/10316/10715 https://doi.org/10.1039/a808551j |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Physical Chemistry Chemical Physics. 1 (1999) 1071-1079 1463-9076 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.publisher.none.fl_str_mv |
Royal Society of Chemistry |
publisher.none.fl_str_mv |
Royal Society of Chemistry |
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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1799133906954354688 |