Quantum entanglement and the dissociation process of diatomic molecules

Autores
Esquivel, Rodolfo O.; Flores Gallegos, Nelson; Molina Espíritu, Moyocoyani; Plastino, Ángel Ricardo; Angulo, Juan Carlos; Antolín, Juan; Dehesa, Jesús S.
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work, we investigate quantum entanglement-related aspects of the dissociation process of some selected, representative homo- and heteronuclear diatomic molecules. This study is based upon high-quality ab initio calculations of the (correlated) molecular wavefunctions involved in the dissociation processes. The values of the electronic entanglement characterizing the system in the limit cases corresponding to (i) the united-atom representation and (ii) the asymptotic region when atoms dissociate are discussed in detail. It is also shown that the behaviour of the electronic entanglement as a function of the reaction coordinate R exhibits remarkable correspondences with the phenomenological description of the physically meaningful regimes comprising the processes under study. In particular, the extrema of the total energies and the electronic entanglement are shown to be associated with the main physical changes experienced by the molecular spatial electronic density, such as charge depletion and accumulation or bond cleavage regions. These structural changes are characterized by several selected descriptors of the density, such as the Laplacian of the electronic molecular distributions (LAP), the molecular electrostatic potential (MEP) and the atomic electric potentials fitted to the MEP.
Fil: Esquivel, Rodolfo O.. Universidad de Granada; España. Universidad Autónoma Metropolitana; México
Fil: Flores Gallegos, Nelson. Instituto Politécnico Nacional; México
Fil: Molina Espíritu, Moyocoyani. Universidad Autónoma Metropolitana; México
Fil: Plastino, Ángel Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de La Plata. Centro Regional de Estudios Genómicos; Argentina. Universidad de Granada; España
Fil: Angulo, Juan Carlos. Universidad de Granada; España
Fil: Antolín, Juan. Universidad de Zaragoza; España
Fil: Dehesa, Jesús S.. Universidad de Granada; España
Materia
QUANTUM ENTANGLEMENT
DISSOCIATION PROCESSES
DIATOMIC MOLECULES
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:11336/95686
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Quantum entanglement and the dissociation process of diatomic moleculesEsquivel, Rodolfo O.Flores Gallegos, NelsonMolina Espíritu, MoyocoyaniPlastino, Ángel RicardoAngulo, Juan CarlosAntolín, JuanDehesa, Jesús S.QUANTUM ENTANGLEMENTDISSOCIATION PROCESSESDIATOMIC MOLECULEShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this work, we investigate quantum entanglement-related aspects of the dissociation process of some selected, representative homo- and heteronuclear diatomic molecules. This study is based upon high-quality ab initio calculations of the (correlated) molecular wavefunctions involved in the dissociation processes. The values of the electronic entanglement characterizing the system in the limit cases corresponding to (i) the united-atom representation and (ii) the asymptotic region when atoms dissociate are discussed in detail. It is also shown that the behaviour of the electronic entanglement as a function of the reaction coordinate R exhibits remarkable correspondences with the phenomenological description of the physically meaningful regimes comprising the processes under study. In particular, the extrema of the total energies and the electronic entanglement are shown to be associated with the main physical changes experienced by the molecular spatial electronic density, such as charge depletion and accumulation or bond cleavage regions. These structural changes are characterized by several selected descriptors of the density, such as the Laplacian of the electronic molecular distributions (LAP), the molecular electrostatic potential (MEP) and the atomic electric potentials fitted to the MEP.Fil: Esquivel, Rodolfo O.. Universidad de Granada; España. Universidad Autónoma Metropolitana; MéxicoFil: Flores Gallegos, Nelson. Instituto Politécnico Nacional; MéxicoFil: Molina Espíritu, Moyocoyani. Universidad Autónoma Metropolitana; MéxicoFil: Plastino, Ángel Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de La Plata. Centro Regional de Estudios Genómicos; Argentina. Universidad de Granada; EspañaFil: Angulo, Juan Carlos. Universidad de Granada; EspañaFil: Antolín, Juan. Universidad de Zaragoza; EspañaFil: Dehesa, Jesús S.. Universidad de Granada; EspañaIOP Publishing2011-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/95686Esquivel, Rodolfo O.; Flores Gallegos, Nelson; Molina Espíritu, Moyocoyani; Plastino, Ángel Ricardo; Angulo, Juan Carlos; et al.; Quantum entanglement and the dissociation process of diatomic molecules; IOP Publishing; Journal of Physics B: Atomic, Molecular and Optical Physics; 44; 17; 9-2011; 1-130953-4075CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/0953-4075/44/17/175101info:eu-repo/semantics/altIdentifier/doi/10.1088/0953-4075/44/17/175101info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:46:01Zoai:ri.conicet.gov.ar:11336/95686instacron: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:34982025-10-15 15:46:01.35CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Quantum entanglement and the dissociation process of diatomic molecules
title Quantum entanglement and the dissociation process of diatomic molecules
spellingShingle Quantum entanglement and the dissociation process of diatomic molecules
Esquivel, Rodolfo O.
QUANTUM ENTANGLEMENT
DISSOCIATION PROCESSES
DIATOMIC MOLECULES
title_short Quantum entanglement and the dissociation process of diatomic molecules
title_full Quantum entanglement and the dissociation process of diatomic molecules
title_fullStr Quantum entanglement and the dissociation process of diatomic molecules
title_full_unstemmed Quantum entanglement and the dissociation process of diatomic molecules
title_sort Quantum entanglement and the dissociation process of diatomic molecules
dc.creator.none.fl_str_mv Esquivel, Rodolfo O.
Flores Gallegos, Nelson
Molina Espíritu, Moyocoyani
Plastino, Ángel Ricardo
Angulo, Juan Carlos
Antolín, Juan
Dehesa, Jesús S.
author Esquivel, Rodolfo O.
author_facet Esquivel, Rodolfo O.
Flores Gallegos, Nelson
Molina Espíritu, Moyocoyani
Plastino, Ángel Ricardo
Angulo, Juan Carlos
Antolín, Juan
Dehesa, Jesús S.
author_role author
author2 Flores Gallegos, Nelson
Molina Espíritu, Moyocoyani
Plastino, Ángel Ricardo
Angulo, Juan Carlos
Antolín, Juan
Dehesa, Jesús S.
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv QUANTUM ENTANGLEMENT
DISSOCIATION PROCESSES
DIATOMIC MOLECULES
topic QUANTUM ENTANGLEMENT
DISSOCIATION PROCESSES
DIATOMIC MOLECULES
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this work, we investigate quantum entanglement-related aspects of the dissociation process of some selected, representative homo- and heteronuclear diatomic molecules. This study is based upon high-quality ab initio calculations of the (correlated) molecular wavefunctions involved in the dissociation processes. The values of the electronic entanglement characterizing the system in the limit cases corresponding to (i) the united-atom representation and (ii) the asymptotic region when atoms dissociate are discussed in detail. It is also shown that the behaviour of the electronic entanglement as a function of the reaction coordinate R exhibits remarkable correspondences with the phenomenological description of the physically meaningful regimes comprising the processes under study. In particular, the extrema of the total energies and the electronic entanglement are shown to be associated with the main physical changes experienced by the molecular spatial electronic density, such as charge depletion and accumulation or bond cleavage regions. These structural changes are characterized by several selected descriptors of the density, such as the Laplacian of the electronic molecular distributions (LAP), the molecular electrostatic potential (MEP) and the atomic electric potentials fitted to the MEP.
Fil: Esquivel, Rodolfo O.. Universidad de Granada; España. Universidad Autónoma Metropolitana; México
Fil: Flores Gallegos, Nelson. Instituto Politécnico Nacional; México
Fil: Molina Espíritu, Moyocoyani. Universidad Autónoma Metropolitana; México
Fil: Plastino, Ángel Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de La Plata. Centro Regional de Estudios Genómicos; Argentina. Universidad de Granada; España
Fil: Angulo, Juan Carlos. Universidad de Granada; España
Fil: Antolín, Juan. Universidad de Zaragoza; España
Fil: Dehesa, Jesús S.. Universidad de Granada; España
description In this work, we investigate quantum entanglement-related aspects of the dissociation process of some selected, representative homo- and heteronuclear diatomic molecules. This study is based upon high-quality ab initio calculations of the (correlated) molecular wavefunctions involved in the dissociation processes. The values of the electronic entanglement characterizing the system in the limit cases corresponding to (i) the united-atom representation and (ii) the asymptotic region when atoms dissociate are discussed in detail. It is also shown that the behaviour of the electronic entanglement as a function of the reaction coordinate R exhibits remarkable correspondences with the phenomenological description of the physically meaningful regimes comprising the processes under study. In particular, the extrema of the total energies and the electronic entanglement are shown to be associated with the main physical changes experienced by the molecular spatial electronic density, such as charge depletion and accumulation or bond cleavage regions. These structural changes are characterized by several selected descriptors of the density, such as the Laplacian of the electronic molecular distributions (LAP), the molecular electrostatic potential (MEP) and the atomic electric potentials fitted to the MEP.
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/11336/95686
Esquivel, Rodolfo O.; Flores Gallegos, Nelson; Molina Espíritu, Moyocoyani; Plastino, Ángel Ricardo; Angulo, Juan Carlos; et al.; Quantum entanglement and the dissociation process of diatomic molecules; IOP Publishing; Journal of Physics B: Atomic, Molecular and Optical Physics; 44; 17; 9-2011; 1-13
0953-4075
CONICET Digital
CONICET
url http://hdl.handle.net/11336/95686
identifier_str_mv Esquivel, Rodolfo O.; Flores Gallegos, Nelson; Molina Espíritu, Moyocoyani; Plastino, Ángel Ricardo; Angulo, Juan Carlos; et al.; Quantum entanglement and the dissociation process of diatomic molecules; IOP Publishing; Journal of Physics B: Atomic, Molecular and Optical Physics; 44; 17; 9-2011; 1-13
0953-4075
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://iopscience.iop.org/article/10.1088/0953-4075/44/17/175101
info:eu-repo/semantics/altIdentifier/doi/10.1088/0953-4075/44/17/175101
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 IOP Publishing
publisher.none.fl_str_mv IOP Publishing
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
_version_ 1846083558597197824
score 13.22299

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