A comparison between reduced dimensionality and mixed quantum/classical evaluations of k(T) using the flux-flux correlation function formalism

Autores
Clavero, Esteban Dario; Palma, Juliana Isabel
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Rate constants for the planar H + HD → H2 + D reaction with J = 0 have been calculated employing reduced dimensionality, mixed quantum/classical and full quantum computations based on the flux-flux correlation function formalism. It has been found that reduced dimensionality and mixed quantum/classical calculations afford quite similar results. This suggests that, for direct reactions occurring in the gas phase, there is no advantage in using the more involved mixed quantum/classical approach. On the other hand, the comparison between approximate and accurate results indicates that both, reduced dimensionality and mixed quantum/classical approaches, work well at medium and high temperatures. As expected, they fail at very low temperatures where tunnelling prevails.
Fil: Clavero, Esteban Dario. Universidad Nacional de Quilmes. Centro de Estudios e Investigación; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Palma, Juliana Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes. Centro de Estudios e Investigación; Argentina
Materia
flux-flux correlation function
thermal rate constants
reduced dimensionality
mixed quantum classical
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/193438
Acceder
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network_name_str CONICET Digital (CONICET)
spelling A comparison between reduced dimensionality and mixed quantum/classical evaluations of k(T) using the flux-flux correlation function formalismClavero, Esteban DarioPalma, Juliana Isabelflux-flux correlation functionthermal rate constantsreduced dimensionalitymixed quantum classicalhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Rate constants for the planar H + HD → H2 + D reaction with J = 0 have been calculated employing reduced dimensionality, mixed quantum/classical and full quantum computations based on the flux-flux correlation function formalism. It has been found that reduced dimensionality and mixed quantum/classical calculations afford quite similar results. This suggests that, for direct reactions occurring in the gas phase, there is no advantage in using the more involved mixed quantum/classical approach. On the other hand, the comparison between approximate and accurate results indicates that both, reduced dimensionality and mixed quantum/classical approaches, work well at medium and high temperatures. As expected, they fail at very low temperatures where tunnelling prevails.Fil: Clavero, Esteban Dario. Universidad Nacional de Quilmes. Centro de Estudios e Investigación; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Palma, Juliana Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes. Centro de Estudios e Investigación; ArgentinaElsevier Science2011-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/193438Clavero, Esteban Dario; Palma, Juliana Isabel; A comparison between reduced dimensionality and mixed quantum/classical evaluations of k(T) using the flux-flux correlation function formalism; Elsevier Science; Chemical Physics Letters; 513; 1-3; 9-2011; 139-1440009-2614CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0009261411009031info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2011.07.069info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:41:49Zoai:ri.conicet.gov.ar:11336/193438instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-22 11:41:49.772CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A comparison between reduced dimensionality and mixed quantum/classical evaluations of k(T) using the flux-flux correlation function formalism
title A comparison between reduced dimensionality and mixed quantum/classical evaluations of k(T) using the flux-flux correlation function formalism
spellingShingle A comparison between reduced dimensionality and mixed quantum/classical evaluations of k(T) using the flux-flux correlation function formalism
Clavero, Esteban Dario
flux-flux correlation function
thermal rate constants
reduced dimensionality
mixed quantum classical
title_short A comparison between reduced dimensionality and mixed quantum/classical evaluations of k(T) using the flux-flux correlation function formalism
title_full A comparison between reduced dimensionality and mixed quantum/classical evaluations of k(T) using the flux-flux correlation function formalism
title_fullStr A comparison between reduced dimensionality and mixed quantum/classical evaluations of k(T) using the flux-flux correlation function formalism
title_full_unstemmed A comparison between reduced dimensionality and mixed quantum/classical evaluations of k(T) using the flux-flux correlation function formalism
title_sort A comparison between reduced dimensionality and mixed quantum/classical evaluations of k(T) using the flux-flux correlation function formalism
dc.creator.none.fl_str_mv Clavero, Esteban Dario
Palma, Juliana Isabel
author Clavero, Esteban Dario
author_facet Clavero, Esteban Dario
Palma, Juliana Isabel
author_role author
author2 Palma, Juliana Isabel
author2_role author
dc.subject.none.fl_str_mv flux-flux correlation function
thermal rate constants
reduced dimensionality
mixed quantum classical
topic flux-flux correlation function
thermal rate constants
reduced dimensionality
mixed quantum classical
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Rate constants for the planar H + HD → H2 + D reaction with J = 0 have been calculated employing reduced dimensionality, mixed quantum/classical and full quantum computations based on the flux-flux correlation function formalism. It has been found that reduced dimensionality and mixed quantum/classical calculations afford quite similar results. This suggests that, for direct reactions occurring in the gas phase, there is no advantage in using the more involved mixed quantum/classical approach. On the other hand, the comparison between approximate and accurate results indicates that both, reduced dimensionality and mixed quantum/classical approaches, work well at medium and high temperatures. As expected, they fail at very low temperatures where tunnelling prevails.
Fil: Clavero, Esteban Dario. Universidad Nacional de Quilmes. Centro de Estudios e Investigación; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Palma, Juliana Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes. Centro de Estudios e Investigación; Argentina
description Rate constants for the planar H + HD → H2 + D reaction with J = 0 have been calculated employing reduced dimensionality, mixed quantum/classical and full quantum computations based on the flux-flux correlation function formalism. It has been found that reduced dimensionality and mixed quantum/classical calculations afford quite similar results. This suggests that, for direct reactions occurring in the gas phase, there is no advantage in using the more involved mixed quantum/classical approach. On the other hand, the comparison between approximate and accurate results indicates that both, reduced dimensionality and mixed quantum/classical approaches, work well at medium and high temperatures. As expected, they fail at very low temperatures where tunnelling prevails.
publishDate 2011
dc.date.none.fl_str_mv 2011-09
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/193438
Clavero, Esteban Dario; Palma, Juliana Isabel; A comparison between reduced dimensionality and mixed quantum/classical evaluations of k(T) using the flux-flux correlation function formalism; Elsevier Science; Chemical Physics Letters; 513; 1-3; 9-2011; 139-144
0009-2614
CONICET Digital
CONICET
url http://hdl.handle.net/11336/193438
identifier_str_mv Clavero, Esteban Dario; Palma, Juliana Isabel; A comparison between reduced dimensionality and mixed quantum/classical evaluations of k(T) using the flux-flux correlation function formalism; Elsevier Science; Chemical Physics Letters; 513; 1-3; 9-2011; 139-144
0009-2614
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0009261411009031
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2011.07.069
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.982451

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