Communication: Reduced density matrices in molecular systems: Grand-canonical electron states

Autores
Bochicchio, R.C.; Miranda-Quintana, R.A.; Rial, D.
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Grand-canonical like descriptions of many electron atomic and molecular open systems which are characterized by a non-integer number of electrons are presented. Their associated reduced density matrices (RDMs) are obtained by introducing the contracting mapping for this type of distributions. It is shown that there is loss of information when connecting RDMs of different order by partial contractions. The energy convexity property of these systems simplifies the description. Consequently, this formulation opens the possibility to a new look for chemical descriptors such as chemical potential and reactivity among others. Examples are presented to discuss the theoretical aspects of this work. © 2013 AIP Publishing LLC.
Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Rial, D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fuente
J Chem Phys 2013;139(19)
Materia
Chemical descriptors
Convexity properties
Density matrix
Many electron
Molecular systems
Number of electrons
Theoretical aspects
Physical chemistry
Physics
Quantum theory
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/2.5/ar
Repositorio
Biblioteca Digital (UBA-FCEN)
Institución
Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
OAI Identificador
paperaa:paper_00219606_v139_n19_p_Bochicchio
Acceder
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oai_identifier_str paperaa:paper_00219606_v139_n19_p_Bochicchio
network_acronym_str BDUBAFCEN
repository_id_str 1896
network_name_str Biblioteca Digital (UBA-FCEN)
spelling Communication: Reduced density matrices in molecular systems: Grand-canonical electron statesBochicchio, R.C.Miranda-Quintana, R.A.Rial, D.Chemical descriptorsConvexity propertiesDensity matrixMany electronMolecular systemsNumber of electronsTheoretical aspectsPhysical chemistryPhysicsQuantum theoryGrand-canonical like descriptions of many electron atomic and molecular open systems which are characterized by a non-integer number of electrons are presented. Their associated reduced density matrices (RDMs) are obtained by introducing the contracting mapping for this type of distributions. It is shown that there is loss of information when connecting RDMs of different order by partial contractions. The energy convexity property of these systems simplifies the description. Consequently, this formulation opens the possibility to a new look for chemical descriptors such as chemical potential and reactivity among others. Examples are presented to discuss the theoretical aspects of this work. © 2013 AIP Publishing LLC.Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.Fil:Rial, D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.2013info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://hdl.handle.net/20.500.12110/paper_00219606_v139_n19_p_BochicchioJ Chem Phys 2013;139(19)reponame:Biblioteca Digital (UBA-FCEN)instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesinstacron:UBA-FCENenginfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/2.5/ar2025-09-29T13:43:02Zpaperaa:paper_00219606_v139_n19_p_BochicchioInstitucionalhttps://digital.bl.fcen.uba.ar/Universidad públicaNo correspondehttps://digital.bl.fcen.uba.ar/cgi-bin/oaiserver.cgiana@bl.fcen.uba.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:18962025-09-29 13:43:04.226Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesfalse
dc.title.none.fl_str_mv Communication: Reduced density matrices in molecular systems: Grand-canonical electron states
title Communication: Reduced density matrices in molecular systems: Grand-canonical electron states
spellingShingle Communication: Reduced density matrices in molecular systems: Grand-canonical electron states
Bochicchio, R.C.
Chemical descriptors
Convexity properties
Density matrix
Many electron
Molecular systems
Number of electrons
Theoretical aspects
Physical chemistry
Physics
Quantum theory
title_short Communication: Reduced density matrices in molecular systems: Grand-canonical electron states
title_full Communication: Reduced density matrices in molecular systems: Grand-canonical electron states
title_fullStr Communication: Reduced density matrices in molecular systems: Grand-canonical electron states
title_full_unstemmed Communication: Reduced density matrices in molecular systems: Grand-canonical electron states
title_sort Communication: Reduced density matrices in molecular systems: Grand-canonical electron states
dc.creator.none.fl_str_mv Bochicchio, R.C.
Miranda-Quintana, R.A.
Rial, D.
author Bochicchio, R.C.
author_facet Bochicchio, R.C.
Miranda-Quintana, R.A.
Rial, D.
author_role author
author2 Miranda-Quintana, R.A.
Rial, D.
author2_role author
author
dc.subject.none.fl_str_mv Chemical descriptors
Convexity properties
Density matrix
Many electron
Molecular systems
Number of electrons
Theoretical aspects
Physical chemistry
Physics
Quantum theory
topic Chemical descriptors
Convexity properties
Density matrix
Many electron
Molecular systems
Number of electrons
Theoretical aspects
Physical chemistry
Physics
Quantum theory
dc.description.none.fl_txt_mv Grand-canonical like descriptions of many electron atomic and molecular open systems which are characterized by a non-integer number of electrons are presented. Their associated reduced density matrices (RDMs) are obtained by introducing the contracting mapping for this type of distributions. It is shown that there is loss of information when connecting RDMs of different order by partial contractions. The energy convexity property of these systems simplifies the description. Consequently, this formulation opens the possibility to a new look for chemical descriptors such as chemical potential and reactivity among others. Examples are presented to discuss the theoretical aspects of this work. © 2013 AIP Publishing LLC.
Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Rial, D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
description Grand-canonical like descriptions of many electron atomic and molecular open systems which are characterized by a non-integer number of electrons are presented. Their associated reduced density matrices (RDMs) are obtained by introducing the contracting mapping for this type of distributions. It is shown that there is loss of information when connecting RDMs of different order by partial contractions. The energy convexity property of these systems simplifies the description. Consequently, this formulation opens the possibility to a new look for chemical descriptors such as chemical potential and reactivity among others. Examples are presented to discuss the theoretical aspects of this work. © 2013 AIP Publishing LLC.
publishDate 2013
dc.date.none.fl_str_mv 2013
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/20.500.12110/paper_00219606_v139_n19_p_Bochicchio
url http://hdl.handle.net/20.500.12110/paper_00219606_v139_n19_p_Bochicchio
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/2.5/ar
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/2.5/ar
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv J Chem Phys 2013;139(19)
reponame:Biblioteca Digital (UBA-FCEN)
instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron:UBA-FCEN
reponame_str Biblioteca Digital (UBA-FCEN)
collection Biblioteca Digital (UBA-FCEN)
instname_str Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron_str UBA-FCEN
institution UBA-FCEN
repository.name.fl_str_mv Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
repository.mail.fl_str_mv ana@bl.fcen.uba.ar
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score 13.070432

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