Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions

Autores
Lobayan, Rosana Maria; Bochicchio, Roberto Carlos; Lain, Luis; Torres, Alicia Ines
Año de publicación
2007
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This work carries out the study of the Laplacian field function of the electron density L(r) = -∇2ρ(r) splitted in two contributions ρ(r) = ρ(p)(r) + ρ(u)(r), which correspond to the effectively paired and effectively unpaired electron densities, respectively. The visualization of the concentration and depletion of these fields and their spatial localization show no contribution of the effectively unpaired electrons to the conventional bonding among two centers, but the field -∇2ρ(u)(r) provides an interesting structure. We also study the reliability of the information contained in the partitioning of this electron density field function for describing nonclassical bondings as the three-center two-electron ones. © 2007 American Chemical Society.
Fil: Lobayan, Rosana Maria. Facultad de Ingeniería, Universidad de la Cuenca del Plata, Corrientes, Argentina,; Argentina
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
Fil: Lain, Luis. Departamento de Química Física, Facultad de Ciencias, Universidad del País Vasco, España; Argentina
Fil: Torres, Alicia Ines. Departamento de Química Física, Facultad de Ciencias, Universidad del País Vasco, España; Argentina
Materia
Fisicoquímica, Estructura Molecular
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:11336/64743
Acceder
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spelling Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributionsLobayan, Rosana MariaBochicchio, Roberto CarlosLain, LuisTorres, Alicia InesFisicoquímica, Estructura Molecularhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1This work carries out the study of the Laplacian field function of the electron density L(r) = -∇2ρ(r) splitted in two contributions ρ(r) = ρ(p)(r) + ρ(u)(r), which correspond to the effectively paired and effectively unpaired electron densities, respectively. The visualization of the concentration and depletion of these fields and their spatial localization show no contribution of the effectively unpaired electrons to the conventional bonding among two centers, but the field -∇2ρ(u)(r) provides an interesting structure. We also study the reliability of the information contained in the partitioning of this electron density field function for describing nonclassical bondings as the three-center two-electron ones. © 2007 American Chemical Society.Fil: Lobayan, Rosana Maria. Facultad de Ingeniería, Universidad de la Cuenca del Plata, Corrientes, Argentina,; ArgentinaFil: 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; ArgentinaFil: Lain, Luis. Departamento de Química Física, Facultad de Ciencias, Universidad del País Vasco, España; ArgentinaFil: Torres, Alicia Ines. Departamento de Química Física, Facultad de Ciencias, Universidad del País Vasco, España; ArgentinaAmerican Chemical Society2007-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/64743Lobayan, Rosana Maria; Bochicchio, Roberto Carlos; Lain, Luis; Torres, Alicia Ines; Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions; American Chemical Society; Journal of Physical Chemistry A; 111; 16; 12-2007; 3166-31721089-5639CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp0681101info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-29T11:38:58Zoai:ri.conicet.gov.ar:11336/64743instacron: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:34982025-10-29 11:38:58.393CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions
title Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions
spellingShingle Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions
Lobayan, Rosana Maria
Fisicoquímica, Estructura Molecular
title_short Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions
title_full Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions
title_fullStr Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions
title_full_unstemmed Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions
title_sort Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions
dc.creator.none.fl_str_mv Lobayan, Rosana Maria
Bochicchio, Roberto Carlos
Lain, Luis
Torres, Alicia Ines
author Lobayan, Rosana Maria
author_facet Lobayan, Rosana Maria
Bochicchio, Roberto Carlos
Lain, Luis
Torres, Alicia Ines
author_role author
author2 Bochicchio, Roberto Carlos
Lain, Luis
Torres, Alicia Ines
author2_role author
author
author
dc.subject.none.fl_str_mv Fisicoquímica, Estructura Molecular
topic Fisicoquímica, Estructura Molecular
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 carries out the study of the Laplacian field function of the electron density L(r) = -∇2ρ(r) splitted in two contributions ρ(r) = ρ(p)(r) + ρ(u)(r), which correspond to the effectively paired and effectively unpaired electron densities, respectively. The visualization of the concentration and depletion of these fields and their spatial localization show no contribution of the effectively unpaired electrons to the conventional bonding among two centers, but the field -∇2ρ(u)(r) provides an interesting structure. We also study the reliability of the information contained in the partitioning of this electron density field function for describing nonclassical bondings as the three-center two-electron ones. © 2007 American Chemical Society.
Fil: Lobayan, Rosana Maria. Facultad de Ingeniería, Universidad de la Cuenca del Plata, Corrientes, Argentina,; Argentina
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
Fil: Lain, Luis. Departamento de Química Física, Facultad de Ciencias, Universidad del País Vasco, España; Argentina
Fil: Torres, Alicia Ines. Departamento de Química Física, Facultad de Ciencias, Universidad del País Vasco, España; Argentina
description This work carries out the study of the Laplacian field function of the electron density L(r) = -∇2ρ(r) splitted in two contributions ρ(r) = ρ(p)(r) + ρ(u)(r), which correspond to the effectively paired and effectively unpaired electron densities, respectively. The visualization of the concentration and depletion of these fields and their spatial localization show no contribution of the effectively unpaired electrons to the conventional bonding among two centers, but the field -∇2ρ(u)(r) provides an interesting structure. We also study the reliability of the information contained in the partitioning of this electron density field function for describing nonclassical bondings as the three-center two-electron ones. © 2007 American Chemical Society.
publishDate 2007
dc.date.none.fl_str_mv 2007-12
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/11336/64743
Lobayan, Rosana Maria; Bochicchio, Roberto Carlos; Lain, Luis; Torres, Alicia Ines; Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions; American Chemical Society; Journal of Physical Chemistry A; 111; 16; 12-2007; 3166-3172
1089-5639
CONICET Digital
CONICET
url http://hdl.handle.net/11336/64743
identifier_str_mv Lobayan, Rosana Maria; Bochicchio, Roberto Carlos; Lain, Luis; Torres, Alicia Ines; Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions; American Chemical Society; Journal of Physical Chemistry A; 111; 16; 12-2007; 3166-3172
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/jp0681101
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
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 13.10058

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