Quantum scattering and quasi-classical trajectory calculations for the H2 + OH ⇆ H2O + H reaction on a new potential surface

Autores
Pogrebnya, Sergei K.; Palma, Juliana Isabel; Clary, David C.; Echave, Julián
Año de publicación
2000
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Six-dimensional (6D) quantum scattering calculations of reaction probabilities are reported for the OH + H2 ⇆ H2O + H reaction. An arrangement channel hyperspherical coordinate method is used. A new potential energy surface due to Ochoa and Clary is employed. The results agree well with those calculated using the rotating bond approximation (RBA) and the quasi-classical trajectory (QCT) method. 6D quantum, RBA and QCT calculations of rate constants for the OH + H2 reaction agree well with experiment. In addition, RBA calculations of differential cross sections for the OH + D2 → HOD + D reaction and the photodetachment spectrum for H3O- also agree well with experiment. These results suggest that the new potential surface is reliable for this reason.
Fil: Pogrebnya, Sergei K.. Colegio Universitario de Londres; Reino Unido
Fil: Palma, Juliana Isabel. Colegio Universitario de Londres; Reino Unido
Fil: Clary, David C.. Colegio Universitario de Londres; Reino Unido
Fil: Echave, Julián. Universidad Nacional de Quilmes. Centro de Estudios e Investigación; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
Quantum Reaction Dynamics
Quasi-Classical Trajectories
Gas Phase Reactions
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:11336/71700
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Quantum scattering and quasi-classical trajectory calculations for the H2 + OH ⇆ H2O + H reaction on a new potential surfacePogrebnya, Sergei K.Palma, Juliana IsabelClary, David C.Echave, JuliánQuantum Reaction DynamicsQuasi-Classical TrajectoriesGas Phase Reactionshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Six-dimensional (6D) quantum scattering calculations of reaction probabilities are reported for the OH + H2 ⇆ H2O + H reaction. An arrangement channel hyperspherical coordinate method is used. A new potential energy surface due to Ochoa and Clary is employed. The results agree well with those calculated using the rotating bond approximation (RBA) and the quasi-classical trajectory (QCT) method. 6D quantum, RBA and QCT calculations of rate constants for the OH + H2 reaction agree well with experiment. In addition, RBA calculations of differential cross sections for the OH + D2 → HOD + D reaction and the photodetachment spectrum for H3O- also agree well with experiment. These results suggest that the new potential surface is reliable for this reason.Fil: Pogrebnya, Sergei K.. Colegio Universitario de Londres; Reino UnidoFil: Palma, Juliana Isabel. Colegio Universitario de Londres; Reino UnidoFil: Clary, David C.. Colegio Universitario de Londres; Reino UnidoFil: Echave, Julián. Universidad Nacional de Quilmes. Centro de Estudios e Investigación; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaRoyal Society of Chemistry2000-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/71700Pogrebnya, Sergei K.; Palma, Juliana Isabel; Clary, David C.; Echave, Julián; Quantum scattering and quasi-classical trajectory calculations for the H2 + OH ⇆ H2O + H reaction on a new potential surface; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 2; 4; 2-2000; 693-7001463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1039/a908080einfo:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/Content/ArticleLanding/2000/CP/a908080einfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:19:46Zoai:ri.conicet.gov.ar:11336/71700instacron: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:34982025-09-29 10:19:47.18CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Quantum scattering and quasi-classical trajectory calculations for the H2 + OH ⇆ H2O + H reaction on a new potential surface
title Quantum scattering and quasi-classical trajectory calculations for the H2 + OH ⇆ H2O + H reaction on a new potential surface
spellingShingle Quantum scattering and quasi-classical trajectory calculations for the H2 + OH ⇆ H2O + H reaction on a new potential surface
Pogrebnya, Sergei K.
Quantum Reaction Dynamics
Quasi-Classical Trajectories
Gas Phase Reactions
title_short Quantum scattering and quasi-classical trajectory calculations for the H2 + OH ⇆ H2O + H reaction on a new potential surface
title_full Quantum scattering and quasi-classical trajectory calculations for the H2 + OH ⇆ H2O + H reaction on a new potential surface
title_fullStr Quantum scattering and quasi-classical trajectory calculations for the H2 + OH ⇆ H2O + H reaction on a new potential surface
title_full_unstemmed Quantum scattering and quasi-classical trajectory calculations for the H2 + OH ⇆ H2O + H reaction on a new potential surface
title_sort Quantum scattering and quasi-classical trajectory calculations for the H2 + OH ⇆ H2O + H reaction on a new potential surface
dc.creator.none.fl_str_mv Pogrebnya, Sergei K.
Palma, Juliana Isabel
Clary, David C.
Echave, Julián
author Pogrebnya, Sergei K.
author_facet Pogrebnya, Sergei K.
Palma, Juliana Isabel
Clary, David C.
Echave, Julián
author_role author
author2 Palma, Juliana Isabel
Clary, David C.
Echave, Julián
author2_role author
author
author
dc.subject.none.fl_str_mv Quantum Reaction Dynamics
Quasi-Classical Trajectories
Gas Phase Reactions
topic Quantum Reaction Dynamics
Quasi-Classical Trajectories
Gas Phase Reactions
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Six-dimensional (6D) quantum scattering calculations of reaction probabilities are reported for the OH + H2 ⇆ H2O + H reaction. An arrangement channel hyperspherical coordinate method is used. A new potential energy surface due to Ochoa and Clary is employed. The results agree well with those calculated using the rotating bond approximation (RBA) and the quasi-classical trajectory (QCT) method. 6D quantum, RBA and QCT calculations of rate constants for the OH + H2 reaction agree well with experiment. In addition, RBA calculations of differential cross sections for the OH + D2 → HOD + D reaction and the photodetachment spectrum for H3O- also agree well with experiment. These results suggest that the new potential surface is reliable for this reason.
Fil: Pogrebnya, Sergei K.. Colegio Universitario de Londres; Reino Unido
Fil: Palma, Juliana Isabel. Colegio Universitario de Londres; Reino Unido
Fil: Clary, David C.. Colegio Universitario de Londres; Reino Unido
Fil: Echave, Julián. Universidad Nacional de Quilmes. Centro de Estudios e Investigación; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description Six-dimensional (6D) quantum scattering calculations of reaction probabilities are reported for the OH + H2 ⇆ H2O + H reaction. An arrangement channel hyperspherical coordinate method is used. A new potential energy surface due to Ochoa and Clary is employed. The results agree well with those calculated using the rotating bond approximation (RBA) and the quasi-classical trajectory (QCT) method. 6D quantum, RBA and QCT calculations of rate constants for the OH + H2 reaction agree well with experiment. In addition, RBA calculations of differential cross sections for the OH + D2 → HOD + D reaction and the photodetachment spectrum for H3O- also agree well with experiment. These results suggest that the new potential surface is reliable for this reason.
publishDate 2000
dc.date.none.fl_str_mv 2000-02
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/11336/71700
Pogrebnya, Sergei K.; Palma, Juliana Isabel; Clary, David C.; Echave, Julián; Quantum scattering and quasi-classical trajectory calculations for the H2 + OH ⇆ H2O + H reaction on a new potential surface; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 2; 4; 2-2000; 693-700
1463-9076
CONICET Digital
CONICET
url http://hdl.handle.net/11336/71700
identifier_str_mv Pogrebnya, Sergei K.; Palma, Juliana Isabel; Clary, David C.; Echave, Julián; Quantum scattering and quasi-classical trajectory calculations for the H2 + OH ⇆ H2O + H reaction on a new potential surface; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 2; 4; 2-2000; 693-700
1463-9076
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1039/a908080e
info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/Content/ArticleLanding/2000/CP/a908080e
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
application/pdf
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: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 13.070432

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