On the non‑integer number of particles in molecular system domains: treatment and description

Autores
Bochicchio, Roberto Carlos
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The energy of an atomic or molecular systemundergoing Coulomb interactions is well known atthe integer numbers of its neutral or ionic configurations.Nevertheless, the physical domains (atoms in molecules)inside the whole molecular system possess a non-integernumber of particles due to the electron exchange with itssurrounding. Hence, the dependence of the energy, thedensity matrix and their marginal distributions (reduceddensity matrices) with the number of particles becomea problem of fundamental importance in the descriptionof the electron distribution, its properties and transformations.In this work, we present a rigorous mathematical andphysical basis for the treatment of this problem within thegrand-canonical statistical distribution of few particles.In this context, the derivatives of the energy and the densityreferred as chemical descriptors (especially chemicalpotential and hardness) are analyzed in both cases, whenthe system is isolated and when it is subject to the interactionwith an environment. The ground state energy convexitydependence with the number of particles of these systemssimplifies the description.
Fil: Bochicchio, Roberto Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Materia
Grand-Canonical Ensemble
Electronic Structure
Density Matrix
Descriptors
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:11336/44536
Acceder
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network_name_str CONICET Digital (CONICET)
spelling On the non‑integer number of particles in molecular system domains: treatment and descriptionBochicchio, Roberto CarlosGrand-Canonical EnsembleElectronic StructureDensity MatrixDescriptorshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The energy of an atomic or molecular systemundergoing Coulomb interactions is well known atthe integer numbers of its neutral or ionic configurations.Nevertheless, the physical domains (atoms in molecules)inside the whole molecular system possess a non-integernumber of particles due to the electron exchange with itssurrounding. Hence, the dependence of the energy, thedensity matrix and their marginal distributions (reduceddensity matrices) with the number of particles becomea problem of fundamental importance in the descriptionof the electron distribution, its properties and transformations.In this work, we present a rigorous mathematical andphysical basis for the treatment of this problem within thegrand-canonical statistical distribution of few particles.In this context, the derivatives of the energy and the densityreferred as chemical descriptors (especially chemicalpotential and hardness) are analyzed in both cases, whenthe system is isolated and when it is subject to the interactionwith an environment. The ground state energy convexitydependence with the number of particles of these systemssimplifies the description.Fil: Bochicchio, Roberto Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaSpringer2015-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/44536Bochicchio, Roberto Carlos; On the non‑integer number of particles in molecular system domains: treatment and description; Springer; Theoretical Chemistry Accounts; 134; 12-20151432-881XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1007/s00214-015-1743-2info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007/s00214-016-1945-2info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:09:53Zoai:ri.conicet.gov.ar:11336/44536instacron: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 10:09:53.639CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv On the non‑integer number of particles in molecular system domains: treatment and description
title On the non‑integer number of particles in molecular system domains: treatment and description
spellingShingle On the non‑integer number of particles in molecular system domains: treatment and description
Bochicchio, Roberto Carlos
Grand-Canonical Ensemble
Electronic Structure
Density Matrix
Descriptors
title_short On the non‑integer number of particles in molecular system domains: treatment and description
title_full On the non‑integer number of particles in molecular system domains: treatment and description
title_fullStr On the non‑integer number of particles in molecular system domains: treatment and description
title_full_unstemmed On the non‑integer number of particles in molecular system domains: treatment and description
title_sort On the non‑integer number of particles in molecular system domains: treatment and description
dc.creator.none.fl_str_mv Bochicchio, Roberto Carlos
author Bochicchio, Roberto Carlos
author_facet Bochicchio, Roberto Carlos
author_role author
dc.subject.none.fl_str_mv Grand-Canonical Ensemble
Electronic Structure
Density Matrix
Descriptors
topic Grand-Canonical Ensemble
Electronic Structure
Density Matrix
Descriptors
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The energy of an atomic or molecular systemundergoing Coulomb interactions is well known atthe integer numbers of its neutral or ionic configurations.Nevertheless, the physical domains (atoms in molecules)inside the whole molecular system possess a non-integernumber of particles due to the electron exchange with itssurrounding. Hence, the dependence of the energy, thedensity matrix and their marginal distributions (reduceddensity matrices) with the number of particles becomea problem of fundamental importance in the descriptionof the electron distribution, its properties and transformations.In this work, we present a rigorous mathematical andphysical basis for the treatment of this problem within thegrand-canonical statistical distribution of few particles.In this context, the derivatives of the energy and the densityreferred as chemical descriptors (especially chemicalpotential and hardness) are analyzed in both cases, whenthe system is isolated and when it is subject to the interactionwith an environment. The ground state energy convexitydependence with the number of particles of these systemssimplifies the description.
Fil: Bochicchio, Roberto Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
description The energy of an atomic or molecular systemundergoing Coulomb interactions is well known atthe integer numbers of its neutral or ionic configurations.Nevertheless, the physical domains (atoms in molecules)inside the whole molecular system possess a non-integernumber of particles due to the electron exchange with itssurrounding. Hence, the dependence of the energy, thedensity matrix and their marginal distributions (reduceddensity matrices) with the number of particles becomea problem of fundamental importance in the descriptionof the electron distribution, its properties and transformations.In this work, we present a rigorous mathematical andphysical basis for the treatment of this problem within thegrand-canonical statistical distribution of few particles.In this context, the derivatives of the energy and the densityreferred as chemical descriptors (especially chemicalpotential and hardness) are analyzed in both cases, whenthe system is isolated and when it is subject to the interactionwith an environment. The ground state energy convexitydependence with the number of particles of these systemssimplifies the description.
publishDate 2015
dc.date.none.fl_str_mv 2015-12
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/11336/44536
Bochicchio, Roberto Carlos; On the non‑integer number of particles in molecular system domains: treatment and description; Springer; Theoretical Chemistry Accounts; 134; 12-2015
1432-881X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/44536
identifier_str_mv Bochicchio, Roberto Carlos; On the non‑integer number of particles in molecular system domains: treatment and description; Springer; Theoretical Chemistry Accounts; 134; 12-2015
1432-881X
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1007/s00214-015-1743-2
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007/s00214-016-1945-2
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 Springer
publisher.none.fl_str_mv Springer
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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