Topology of the electron density in open-shell systems

Autores
Lobayan, Rosana Maria; Alcoba, Diego Ricardo; Bochicchio, Roberto Carlos; Torre, Alicia; Lain, Luis
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This work describes the decomposition of the electron density field of open-shell molecular systems into physically meaningful contributions. The new features that the open-shell nature of the wave function introduces into these fields are topologically studied and discussed, showing the charge concentration and depletion regions within the system. The localized character (field concentration only close to the nuclear positions of the system) or the nonlocalized character (concentration in other regions of the system) is used to study the reliability of the Lewis model of bonding to describe chemical bonding phenomenon in open-shell systems. Numerical examples are reported for molecular systems at a correlated level of approximation, in the single-double configuration interaction wave function approach. © 2010 American Chemical Society.
Fil: Lobayan, Rosana Maria. Universidad de la Cuenca del Plata; Argentina
Fil: Alcoba, Diego Ricardo. Universidad de Buenos Aires; Argentina. 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
Fil: Bochicchio, Roberto Carlos. Universidad de Buenos Aires; Argentina. 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
Fil: Torre, Alicia. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; España
Fil: Lain, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; España
Materia
Electron Topology
Electron Density Decomposition
Open Shell Systems
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:11336/59093
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Topology of the electron density in open-shell systemsLobayan, Rosana MariaAlcoba, Diego RicardoBochicchio, Roberto CarlosTorre, AliciaLain, LuisElectron TopologyElectron Density DecompositionOpen Shell Systemshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1This work describes the decomposition of the electron density field of open-shell molecular systems into physically meaningful contributions. The new features that the open-shell nature of the wave function introduces into these fields are topologically studied and discussed, showing the charge concentration and depletion regions within the system. The localized character (field concentration only close to the nuclear positions of the system) or the nonlocalized character (concentration in other regions of the system) is used to study the reliability of the Lewis model of bonding to describe chemical bonding phenomenon in open-shell systems. Numerical examples are reported for molecular systems at a correlated level of approximation, in the single-double configuration interaction wave function approach. © 2010 American Chemical Society.Fil: Lobayan, Rosana Maria. Universidad de la Cuenca del Plata; ArgentinaFil: Alcoba, Diego Ricardo. Universidad de Buenos Aires; Argentina. 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; ArgentinaFil: Bochicchio, Roberto Carlos. Universidad de Buenos Aires; Argentina. 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; ArgentinaFil: Torre, Alicia. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; EspañaFil: Lain, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; EspañaAmerican Chemical Society2010-01info: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/11336/59093Lobayan, Rosana Maria; Alcoba, Diego Ricardo; Bochicchio, Roberto Carlos; Torre, Alicia; Lain, Luis; Topology of the electron density in open-shell systems; American Chemical Society; Journal of Physical Chemistry A; 114; 2; 1-2010; 1200-12061089-5639CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp909935jinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:47:58Zoai:ri.conicet.gov.ar:11336/59093instacron: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 14:47:58.96CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Topology of the electron density in open-shell systems
title Topology of the electron density in open-shell systems
spellingShingle Topology of the electron density in open-shell systems
Lobayan, Rosana Maria
Electron Topology
Electron Density Decomposition
Open Shell Systems
title_short Topology of the electron density in open-shell systems
title_full Topology of the electron density in open-shell systems
title_fullStr Topology of the electron density in open-shell systems
title_full_unstemmed Topology of the electron density in open-shell systems
title_sort Topology of the electron density in open-shell systems
dc.creator.none.fl_str_mv Lobayan, Rosana Maria
Alcoba, Diego Ricardo
Bochicchio, Roberto Carlos
Torre, Alicia
Lain, Luis
author Lobayan, Rosana Maria
author_facet Lobayan, Rosana Maria
Alcoba, Diego Ricardo
Bochicchio, Roberto Carlos
Torre, Alicia
Lain, Luis
author_role author
author2 Alcoba, Diego Ricardo
Bochicchio, Roberto Carlos
Torre, Alicia
Lain, Luis
author2_role author
author
author
author
dc.subject.none.fl_str_mv Electron Topology
Electron Density Decomposition
Open Shell Systems
topic Electron Topology
Electron Density Decomposition
Open Shell Systems
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv This work describes the decomposition of the electron density field of open-shell molecular systems into physically meaningful contributions. The new features that the open-shell nature of the wave function introduces into these fields are topologically studied and discussed, showing the charge concentration and depletion regions within the system. The localized character (field concentration only close to the nuclear positions of the system) or the nonlocalized character (concentration in other regions of the system) is used to study the reliability of the Lewis model of bonding to describe chemical bonding phenomenon in open-shell systems. Numerical examples are reported for molecular systems at a correlated level of approximation, in the single-double configuration interaction wave function approach. © 2010 American Chemical Society.
Fil: Lobayan, Rosana Maria. Universidad de la Cuenca del Plata; Argentina
Fil: Alcoba, Diego Ricardo. Universidad de Buenos Aires; Argentina. 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
Fil: Bochicchio, Roberto Carlos. Universidad de Buenos Aires; Argentina. 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
Fil: Torre, Alicia. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; España
Fil: Lain, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; España
description This work describes the decomposition of the electron density field of open-shell molecular systems into physically meaningful contributions. The new features that the open-shell nature of the wave function introduces into these fields are topologically studied and discussed, showing the charge concentration and depletion regions within the system. The localized character (field concentration only close to the nuclear positions of the system) or the nonlocalized character (concentration in other regions of the system) is used to study the reliability of the Lewis model of bonding to describe chemical bonding phenomenon in open-shell systems. Numerical examples are reported for molecular systems at a correlated level of approximation, in the single-double configuration interaction wave function approach. © 2010 American Chemical Society.
publishDate 2010
dc.date.none.fl_str_mv 2010-01
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/11336/59093
Lobayan, Rosana Maria; Alcoba, Diego Ricardo; Bochicchio, Roberto Carlos; Torre, Alicia; Lain, Luis; Topology of the electron density in open-shell systems; American Chemical Society; Journal of Physical Chemistry A; 114; 2; 1-2010; 1200-1206
1089-5639
CONICET Digital
CONICET
url http://hdl.handle.net/11336/59093
identifier_str_mv Lobayan, Rosana Maria; Alcoba, Diego Ricardo; Bochicchio, Roberto Carlos; Torre, Alicia; Lain, Luis; Topology of the electron density in open-shell systems; American Chemical Society; Journal of Physical Chemistry A; 114; 2; 1-2010; 1200-1206
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/jp909935j
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 12.891075

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