Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study

Autores
Fernández, Francisco Marcelo; Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This work reports an extension of the recent study on changes of electronic structures in systems possessing nuclei with fractional charges (Cohen and MoriSánchez in J Chem Phys 140:044110, 2014). Using the simple Hückel framework we show that the introduction of fractional charges in molecular systems causes a symmetry breaking which leads to strong changes in the electronic densities respect to their counterpart conventional systems with integer nuclear charges. Numerical determinations in simple one- and two-electron systems within this model are qualitatively compared with the results arising from the full configuration interaction method. The described procedure allows to study ground and excited states as well as the dissociation products when the bond lengths of the molecules are stretched.
Fil: Fernández, Francisco Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - la Plata. Instituto de Investigaciones Fisico-químicas Teóricas y Aplicadas. Universidad Nacional de la Plata. Facultad de Cs.exactas. Instituto de Investigaciones Fisico-químicas Teóricas y Aplicadas; Argentina
Fil: Alcoba, Diego Ricardo. 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: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - la Plata. Instituto de Investigaciones Fisico-químicas Teóricas y Aplicadas. Universidad Nacional de la Plata. Facultad de Cs.exactas. Instituto de Investigaciones Fisico-químicas Teóricas y Aplicadas; Argentina
Fil: Torre, Alicia. Universidad del País Vasco; España
Fil: Lain, Luis. Universidad del País Vasco; España
Materia
Symmetry Breaking
Hamiltonians with Fractional Nuclear Charges
Electronic Densities
Coordinate Scaling
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:11336/18064
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Electronic densities in systems with fractionally charged nuclei: a symmetry breaking studyFernández, Francisco MarceloAlcoba, Diego RicardoOña, Ofelia BeatrizTorre, AliciaLain, LuisSymmetry BreakingHamiltonians with Fractional Nuclear ChargesElectronic DensitiesCoordinate Scalinghttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1This work reports an extension of the recent study on changes of electronic structures in systems possessing nuclei with fractional charges (Cohen and MoriSánchez in J Chem Phys 140:044110, 2014). Using the simple Hückel framework we show that the introduction of fractional charges in molecular systems causes a symmetry breaking which leads to strong changes in the electronic densities respect to their counterpart conventional systems with integer nuclear charges. Numerical determinations in simple one- and two-electron systems within this model are qualitatively compared with the results arising from the full configuration interaction method. The described procedure allows to study ground and excited states as well as the dissociation products when the bond lengths of the molecules are stretched.Fil: Fernández, Francisco Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - la Plata. Instituto de Investigaciones Fisico-químicas Teóricas y Aplicadas. Universidad Nacional de la Plata. Facultad de Cs.exactas. Instituto de Investigaciones Fisico-químicas Teóricas y Aplicadas; ArgentinaFil: Alcoba, Diego Ricardo. 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: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - la Plata. Instituto de Investigaciones Fisico-químicas Teóricas y Aplicadas. Universidad Nacional de la Plata. Facultad de Cs.exactas. Instituto de Investigaciones Fisico-químicas Teóricas y Aplicadas; ArgentinaFil: Torre, Alicia. Universidad del País Vasco; EspañaFil: Lain, Luis. Universidad del País Vasco; EspañaSpringer2015-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/18064Fernández, Francisco Marcelo; Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis; Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study; Springer; Journal Of Mathematical Chemistry; 53; 1; 1-2015; 236-2490259-97911572-8897enginfo:eu-repo/semantics/altIdentifier/doi/10.1007/s10910-014-0424-zinfo:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007%2Fs10910-014-0424-zinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:58:27Zoai:ri.conicet.gov.ar:11336/18064instacron: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:34982025-09-03 09:58:28.221CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study
title Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study
spellingShingle Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study
Fernández, Francisco Marcelo
Symmetry Breaking
Hamiltonians with Fractional Nuclear Charges
Electronic Densities
Coordinate Scaling
title_short Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study
title_full Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study
title_fullStr Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study
title_full_unstemmed Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study
title_sort Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study
dc.creator.none.fl_str_mv Fernández, Francisco Marcelo
Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
author Fernández, Francisco Marcelo
author_facet Fernández, Francisco Marcelo
Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
author_role author
author2 Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
author2_role author
author
author
author
dc.subject.none.fl_str_mv Symmetry Breaking
Hamiltonians with Fractional Nuclear Charges
Electronic Densities
Coordinate Scaling
topic Symmetry Breaking
Hamiltonians with Fractional Nuclear Charges
Electronic Densities
Coordinate Scaling
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 reports an extension of the recent study on changes of electronic structures in systems possessing nuclei with fractional charges (Cohen and MoriSánchez in J Chem Phys 140:044110, 2014). Using the simple Hückel framework we show that the introduction of fractional charges in molecular systems causes a symmetry breaking which leads to strong changes in the electronic densities respect to their counterpart conventional systems with integer nuclear charges. Numerical determinations in simple one- and two-electron systems within this model are qualitatively compared with the results arising from the full configuration interaction method. The described procedure allows to study ground and excited states as well as the dissociation products when the bond lengths of the molecules are stretched.
Fil: Fernández, Francisco Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - la Plata. Instituto de Investigaciones Fisico-químicas Teóricas y Aplicadas. Universidad Nacional de la Plata. Facultad de Cs.exactas. Instituto de Investigaciones Fisico-químicas Teóricas y Aplicadas; Argentina
Fil: Alcoba, Diego Ricardo. 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: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - la Plata. Instituto de Investigaciones Fisico-químicas Teóricas y Aplicadas. Universidad Nacional de la Plata. Facultad de Cs.exactas. Instituto de Investigaciones Fisico-químicas Teóricas y Aplicadas; Argentina
Fil: Torre, Alicia. Universidad del País Vasco; España
Fil: Lain, Luis. Universidad del País Vasco; España
description This work reports an extension of the recent study on changes of electronic structures in systems possessing nuclei with fractional charges (Cohen and MoriSánchez in J Chem Phys 140:044110, 2014). Using the simple Hückel framework we show that the introduction of fractional charges in molecular systems causes a symmetry breaking which leads to strong changes in the electronic densities respect to their counterpart conventional systems with integer nuclear charges. Numerical determinations in simple one- and two-electron systems within this model are qualitatively compared with the results arising from the full configuration interaction method. The described procedure allows to study ground and excited states as well as the dissociation products when the bond lengths of the molecules are stretched.
publishDate 2015
dc.date.none.fl_str_mv 2015-01
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/11336/18064
Fernández, Francisco Marcelo; Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis; Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study; Springer; Journal Of Mathematical Chemistry; 53; 1; 1-2015; 236-249
0259-9791
1572-8897
url http://hdl.handle.net/11336/18064
identifier_str_mv Fernández, Francisco Marcelo; Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis; Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study; Springer; Journal Of Mathematical Chemistry; 53; 1; 1-2015; 236-249
0259-9791
1572-8897
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1007/s10910-014-0424-z
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007%2Fs10910-014-0424-z
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 13.13397

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