Direct mixed-quantum/classical computations of k(T). An analysis of the use of different coordinate systems

Autores
Clavero, Esteban Dario; Palma, Juliana Isabel
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We have obtained three mixed-quantum/classical schemes to directly calculate thermal rate constants through the evaluation of flux-flux correlation function. These schemes are appropriate to treat three-atom reactions, but could be easily extended to larger systems. One of the schemes uses normal mode coordinates, defined at the transition state. The others use hyperspherical coordinates. The proposed algorithms were applied to the H + H2 → H2 + H reaction, and their accuracy was tested by comparison with full-quantum results. In this article, we present the derivation of the three mixed-quantum/classical schemes, describe the details of their implementation, and discuss the quality of their results.
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
MIXED-QUANTUM/CLASSICAL
REACTION DYNAMICS
THERMAL RATE CONSTANTS
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:11336/189256
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/189256
network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling Direct mixed-quantum/classical computations of k(T). An analysis of the use of different coordinate systemsClavero, Esteban DarioPalma, Juliana IsabelFLUX-FLUX CORRELATION FUNCTIONMIXED-QUANTUM/CLASSICALREACTION DYNAMICSTHERMAL RATE CONSTANTShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We have obtained three mixed-quantum/classical schemes to directly calculate thermal rate constants through the evaluation of flux-flux correlation function. These schemes are appropriate to treat three-atom reactions, but could be easily extended to larger systems. One of the schemes uses normal mode coordinates, defined at the transition state. The others use hyperspherical coordinates. The proposed algorithms were applied to the H + H2 → H2 + H reaction, and their accuracy was tested by comparison with full-quantum results. In this article, we present the derivation of the three mixed-quantum/classical schemes, describe the details of their implementation, and discuss the quality of their results.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; ArgentinaJohn Wiley & Sons2011-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/189256Clavero, Esteban Dario; Palma, Juliana Isabel; Direct mixed-quantum/classical computations of k(T). An analysis of the use of different coordinate systems; John Wiley & Sons; International Journal of Quantum Chemistry; 111; 7-8; 6-2011; 1773-17830020-7608CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.22775info:eu-repo/semantics/altIdentifier/doi/10.1002/qua.22775info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:25:33Zoai:ri.conicet.gov.ar:11336/189256instacron: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 11:25:33.378CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Direct mixed-quantum/classical computations of k(T). An analysis of the use of different coordinate systems
title Direct mixed-quantum/classical computations of k(T). An analysis of the use of different coordinate systems
spellingShingle Direct mixed-quantum/classical computations of k(T). An analysis of the use of different coordinate systems
Clavero, Esteban Dario
FLUX-FLUX CORRELATION FUNCTION
MIXED-QUANTUM/CLASSICAL
REACTION DYNAMICS
THERMAL RATE CONSTANTS
title_short Direct mixed-quantum/classical computations of k(T). An analysis of the use of different coordinate systems
title_full Direct mixed-quantum/classical computations of k(T). An analysis of the use of different coordinate systems
title_fullStr Direct mixed-quantum/classical computations of k(T). An analysis of the use of different coordinate systems
title_full_unstemmed Direct mixed-quantum/classical computations of k(T). An analysis of the use of different coordinate systems
title_sort Direct mixed-quantum/classical computations of k(T). An analysis of the use of different coordinate systems
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
MIXED-QUANTUM/CLASSICAL
REACTION DYNAMICS
THERMAL RATE CONSTANTS
topic FLUX-FLUX CORRELATION FUNCTION
MIXED-QUANTUM/CLASSICAL
REACTION DYNAMICS
THERMAL RATE CONSTANTS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We have obtained three mixed-quantum/classical schemes to directly calculate thermal rate constants through the evaluation of flux-flux correlation function. These schemes are appropriate to treat three-atom reactions, but could be easily extended to larger systems. One of the schemes uses normal mode coordinates, defined at the transition state. The others use hyperspherical coordinates. The proposed algorithms were applied to the H + H2 → H2 + H reaction, and their accuracy was tested by comparison with full-quantum results. In this article, we present the derivation of the three mixed-quantum/classical schemes, describe the details of their implementation, and discuss the quality of their results.
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 We have obtained three mixed-quantum/classical schemes to directly calculate thermal rate constants through the evaluation of flux-flux correlation function. These schemes are appropriate to treat three-atom reactions, but could be easily extended to larger systems. One of the schemes uses normal mode coordinates, defined at the transition state. The others use hyperspherical coordinates. The proposed algorithms were applied to the H + H2 → H2 + H reaction, and their accuracy was tested by comparison with full-quantum results. In this article, we present the derivation of the three mixed-quantum/classical schemes, describe the details of their implementation, and discuss the quality of their results.
publishDate 2011
dc.date.none.fl_str_mv 2011-06
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/11336/189256
Clavero, Esteban Dario; Palma, Juliana Isabel; Direct mixed-quantum/classical computations of k(T). An analysis of the use of different coordinate systems; John Wiley & Sons; International Journal of Quantum Chemistry; 111; 7-8; 6-2011; 1773-1783
0020-7608
CONICET Digital
CONICET
url http://hdl.handle.net/11336/189256
identifier_str_mv Clavero, Esteban Dario; Palma, Juliana Isabel; Direct mixed-quantum/classical computations of k(T). An analysis of the use of different coordinate systems; John Wiley & Sons; International Journal of Quantum Chemistry; 111; 7-8; 6-2011; 1773-1783
0020-7608
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://onlinelibrary.wiley.com/doi/abs/10.1002/qua.22775
info:eu-repo/semantics/altIdentifier/doi/10.1002/qua.22775
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 John Wiley & Sons
publisher.none.fl_str_mv John Wiley & Sons
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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