Quasi-Classical Trajectory Study of Atom-Diatomic Molecule Collisions in Symmetric Hyperspherical Coordinates: The F + HCl Reaction as a Test Case

Autores
Freixas Lemus, Victor Manuel; Martinez Mesa, Aliezer; Uranga Piña, Llinersy
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We investigate the reactive dynamics of the triatomic system F + HCl → HF + Cl for total angular momentum equal zero and for different low-lying rovibrational states of the diatomic molecule. For each of the initial vibrational quantum numbers, the time evolution of the atom-diatom collision process is investigated for a wide range of impact angles and collision energies. To this purpose, the Quasi-Classical Trajectories (QCT) method was implemented in a hyperspherical configuration space. The Hamilton equations of motion are solved numerically in an intermediate effective Cartesian space to exploit the relative simplicity of this intermediate representation. Interatomic interactions are described by a London-Eyring-Polanyi-Sato potential energy surface, specifically developed for the title reaction, and the results of the QCT simulations are discussed in terms of the time-evolution of the hyperangles. The analysis of the collision dynamics using symmetric hyperspherical coordinates provides, in addition to the description in terms of a natural reaction coordinate (the hyperradius), a more striking representation of the exchange dynamics, in terms of the time-dependent probability distribution along the kinematic rotation hyperangle, and a precise distinction between direct and indirect mechanisms of the reaction.
Fil: Freixas Lemus, Victor Manuel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de La Habana; Cuba
Fil: Martinez Mesa, Aliezer. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de La Habana; Cuba
Fil: Uranga Piña, Llinersy. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de La Habana; Cuba
Materia
Dinámica molecular
Coordenadas hipersféricas
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:11336/85751
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Quasi-Classical Trajectory Study of Atom-Diatomic Molecule Collisions in Symmetric Hyperspherical Coordinates: The F + HCl Reaction as a Test CaseFreixas Lemus, Victor ManuelMartinez Mesa, AliezerUranga Piña, LlinersyDinámica molecularCoordenadas hipersféricashttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We investigate the reactive dynamics of the triatomic system F + HCl → HF + Cl for total angular momentum equal zero and for different low-lying rovibrational states of the diatomic molecule. For each of the initial vibrational quantum numbers, the time evolution of the atom-diatom collision process is investigated for a wide range of impact angles and collision energies. To this purpose, the Quasi-Classical Trajectories (QCT) method was implemented in a hyperspherical configuration space. The Hamilton equations of motion are solved numerically in an intermediate effective Cartesian space to exploit the relative simplicity of this intermediate representation. Interatomic interactions are described by a London-Eyring-Polanyi-Sato potential energy surface, specifically developed for the title reaction, and the results of the QCT simulations are discussed in terms of the time-evolution of the hyperangles. The analysis of the collision dynamics using symmetric hyperspherical coordinates provides, in addition to the description in terms of a natural reaction coordinate (the hyperradius), a more striking representation of the exchange dynamics, in terms of the time-dependent probability distribution along the kinematic rotation hyperangle, and a precise distinction between direct and indirect mechanisms of the reaction.Fil: Freixas Lemus, Victor Manuel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de La Habana; CubaFil: Martinez Mesa, Aliezer. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de La Habana; CubaFil: Uranga Piña, Llinersy. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de La Habana; CubaAmerican Chemical Society2016-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/85751Freixas Lemus, Victor Manuel; Martinez Mesa, Aliezer; Uranga Piña, Llinersy; Quasi-Classical Trajectory Study of Atom-Diatomic Molecule Collisions in Symmetric Hyperspherical Coordinates: The F + HCl Reaction as a Test Case; American Chemical Society; Journal of Physical Chemistry A; 120; 13; 4-2016; 2059-20691089-5639CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpca.5b11525info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpca.5b11525info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-12-23T13:26:22Zoai:ri.conicet.gov.ar:11336/85751instacron: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:34982025-12-23 13:26:23.029CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Quasi-Classical Trajectory Study of Atom-Diatomic Molecule Collisions in Symmetric Hyperspherical Coordinates: The F + HCl Reaction as a Test Case
title Quasi-Classical Trajectory Study of Atom-Diatomic Molecule Collisions in Symmetric Hyperspherical Coordinates: The F + HCl Reaction as a Test Case
spellingShingle Quasi-Classical Trajectory Study of Atom-Diatomic Molecule Collisions in Symmetric Hyperspherical Coordinates: The F + HCl Reaction as a Test Case
Freixas Lemus, Victor Manuel
Dinámica molecular
Coordenadas hipersféricas
title_short Quasi-Classical Trajectory Study of Atom-Diatomic Molecule Collisions in Symmetric Hyperspherical Coordinates: The F + HCl Reaction as a Test Case
title_full Quasi-Classical Trajectory Study of Atom-Diatomic Molecule Collisions in Symmetric Hyperspherical Coordinates: The F + HCl Reaction as a Test Case
title_fullStr Quasi-Classical Trajectory Study of Atom-Diatomic Molecule Collisions in Symmetric Hyperspherical Coordinates: The F + HCl Reaction as a Test Case
title_full_unstemmed Quasi-Classical Trajectory Study of Atom-Diatomic Molecule Collisions in Symmetric Hyperspherical Coordinates: The F + HCl Reaction as a Test Case
title_sort Quasi-Classical Trajectory Study of Atom-Diatomic Molecule Collisions in Symmetric Hyperspherical Coordinates: The F + HCl Reaction as a Test Case
dc.creator.none.fl_str_mv Freixas Lemus, Victor Manuel
Martinez Mesa, Aliezer
Uranga Piña, Llinersy
author Freixas Lemus, Victor Manuel
author_facet Freixas Lemus, Victor Manuel
Martinez Mesa, Aliezer
Uranga Piña, Llinersy
author_role author
author2 Martinez Mesa, Aliezer
Uranga Piña, Llinersy
author2_role author
author
dc.subject.none.fl_str_mv Dinámica molecular
Coordenadas hipersféricas
topic Dinámica molecular
Coordenadas hipersféricas
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We investigate the reactive dynamics of the triatomic system F + HCl → HF + Cl for total angular momentum equal zero and for different low-lying rovibrational states of the diatomic molecule. For each of the initial vibrational quantum numbers, the time evolution of the atom-diatom collision process is investigated for a wide range of impact angles and collision energies. To this purpose, the Quasi-Classical Trajectories (QCT) method was implemented in a hyperspherical configuration space. The Hamilton equations of motion are solved numerically in an intermediate effective Cartesian space to exploit the relative simplicity of this intermediate representation. Interatomic interactions are described by a London-Eyring-Polanyi-Sato potential energy surface, specifically developed for the title reaction, and the results of the QCT simulations are discussed in terms of the time-evolution of the hyperangles. The analysis of the collision dynamics using symmetric hyperspherical coordinates provides, in addition to the description in terms of a natural reaction coordinate (the hyperradius), a more striking representation of the exchange dynamics, in terms of the time-dependent probability distribution along the kinematic rotation hyperangle, and a precise distinction between direct and indirect mechanisms of the reaction.
Fil: Freixas Lemus, Victor Manuel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de La Habana; Cuba
Fil: Martinez Mesa, Aliezer. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de La Habana; Cuba
Fil: Uranga Piña, Llinersy. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de La Habana; Cuba
description We investigate the reactive dynamics of the triatomic system F + HCl → HF + Cl for total angular momentum equal zero and for different low-lying rovibrational states of the diatomic molecule. For each of the initial vibrational quantum numbers, the time evolution of the atom-diatom collision process is investigated for a wide range of impact angles and collision energies. To this purpose, the Quasi-Classical Trajectories (QCT) method was implemented in a hyperspherical configuration space. The Hamilton equations of motion are solved numerically in an intermediate effective Cartesian space to exploit the relative simplicity of this intermediate representation. Interatomic interactions are described by a London-Eyring-Polanyi-Sato potential energy surface, specifically developed for the title reaction, and the results of the QCT simulations are discussed in terms of the time-evolution of the hyperangles. The analysis of the collision dynamics using symmetric hyperspherical coordinates provides, in addition to the description in terms of a natural reaction coordinate (the hyperradius), a more striking representation of the exchange dynamics, in terms of the time-dependent probability distribution along the kinematic rotation hyperangle, and a precise distinction between direct and indirect mechanisms of the reaction.
publishDate 2016
dc.date.none.fl_str_mv 2016-04
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/11336/85751
Freixas Lemus, Victor Manuel; Martinez Mesa, Aliezer; Uranga Piña, Llinersy; Quasi-Classical Trajectory Study of Atom-Diatomic Molecule Collisions in Symmetric Hyperspherical Coordinates: The F + HCl Reaction as a Test Case; American Chemical Society; Journal of Physical Chemistry A; 120; 13; 4-2016; 2059-2069
1089-5639
CONICET Digital
CONICET
url http://hdl.handle.net/11336/85751
identifier_str_mv Freixas Lemus, Victor Manuel; Martinez Mesa, Aliezer; Uranga Piña, Llinersy; Quasi-Classical Trajectory Study of Atom-Diatomic Molecule Collisions in Symmetric Hyperspherical Coordinates: The F + HCl Reaction as a Test Case; American Chemical Society; Journal of Physical Chemistry A; 120; 13; 4-2016; 2059-2069
1089-5639
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpca.5b11525
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpca.5b11525
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
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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 12.952241

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