An Orbital Localization Criterion Based on the Topological Analysis of the Electron Localization Function

Autores
Oña, Ofelia Beatriz; Alcoba, Diego Ricardo; Tiznado, William; Torre, Alicia; Lain, Luis
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This work proposes a new molecular orbital localization procedure. The approach is based on the decomposition of the overlap matrix in accordance with the partitioning of the three-dimensional physical space into basins with clear chemical meaning arising from the topological analysis of the electron localization function. The procedure is computationally inexpensive, provides a straightforward interpretation of the resulting orbitals in terms of their localization indices and basin occupancies, and preserves the sigma/pi-separability in planar N-electron systems. The localization algorithm is tested on selected molecular systems.
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Alcoba, Diego Ricardo. Universidad de Buenos Aires; Argentina
Fil: Tiznado, William. Universidad Andrés Bello; Chile
Fil: Torre, Alicia. Universidad del País Vasco; España
Fil: Lain, Luis. Universidad del País Vasco; España
Materia
ELECTRON LOCALIZATION FUNCTION
LOCALIZED MOLECULAR ORBITAL
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:11336/2292
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/2292
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling An Orbital Localization Criterion Based on the Topological Analysis of the Electron Localization FunctionOña, Ofelia BeatrizAlcoba, Diego RicardoTiznado, WilliamTorre, AliciaLain, LuisELECTRON LOCALIZATION FUNCTIONLOCALIZED MOLECULAR ORBITALhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1This work proposes a new molecular orbital localization procedure. The approach is based on the decomposition of the overlap matrix in accordance with the partitioning of the three-dimensional physical space into basins with clear chemical meaning arising from the topological analysis of the electron localization function. The procedure is computationally inexpensive, provides a straightforward interpretation of the resulting orbitals in terms of their localization indices and basin occupancies, and preserves the sigma/pi-separability in planar N-electron systems. The localization algorithm is tested on selected molecular systems.Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Alcoba, Diego Ricardo. Universidad de Buenos Aires; ArgentinaFil: Tiznado, William. Universidad Andrés Bello; ChileFil: Torre, Alicia. Universidad del País Vasco; EspañaFil: Lain, Luis. Universidad del País Vasco; EspañaJohn Wiley & Sons2013-05-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/2292Oña, Ofelia Beatriz; Alcoba, Diego Ricardo; Tiznado, William; Torre, Alicia; Lain, Luis; An Orbital Localization Criterion Based on the Topological Analysis of the Electron Localization Function; John Wiley & Sons; International Journal of Quantum Chemistry; 113; 9; 5-5-2013; 1401-14080020-7608enginfo:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/qua.24332/abstractinfo:eu-repo/semantics/altIdentifier/doi/DOI:10.1002/qua.24332info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:58:29Zoai:ri.conicet.gov.ar:11336/2292instacron: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 09:58:30.034CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv An Orbital Localization Criterion Based on the Topological Analysis of the Electron Localization Function
title An Orbital Localization Criterion Based on the Topological Analysis of the Electron Localization Function
spellingShingle An Orbital Localization Criterion Based on the Topological Analysis of the Electron Localization Function
Oña, Ofelia Beatriz
ELECTRON LOCALIZATION FUNCTION
LOCALIZED MOLECULAR ORBITAL
title_short An Orbital Localization Criterion Based on the Topological Analysis of the Electron Localization Function
title_full An Orbital Localization Criterion Based on the Topological Analysis of the Electron Localization Function
title_fullStr An Orbital Localization Criterion Based on the Topological Analysis of the Electron Localization Function
title_full_unstemmed An Orbital Localization Criterion Based on the Topological Analysis of the Electron Localization Function
title_sort An Orbital Localization Criterion Based on the Topological Analysis of the Electron Localization Function
dc.creator.none.fl_str_mv Oña, Ofelia Beatriz
Alcoba, Diego Ricardo
Tiznado, William
Torre, Alicia
Lain, Luis
author Oña, Ofelia Beatriz
author_facet Oña, Ofelia Beatriz
Alcoba, Diego Ricardo
Tiznado, William
Torre, Alicia
Lain, Luis
author_role author
author2 Alcoba, Diego Ricardo
Tiznado, William
Torre, Alicia
Lain, Luis
author2_role author
author
author
author
dc.subject.none.fl_str_mv ELECTRON LOCALIZATION FUNCTION
LOCALIZED MOLECULAR ORBITAL
topic ELECTRON LOCALIZATION FUNCTION
LOCALIZED MOLECULAR ORBITAL
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 proposes a new molecular orbital localization procedure. The approach is based on the decomposition of the overlap matrix in accordance with the partitioning of the three-dimensional physical space into basins with clear chemical meaning arising from the topological analysis of the electron localization function. The procedure is computationally inexpensive, provides a straightforward interpretation of the resulting orbitals in terms of their localization indices and basin occupancies, and preserves the sigma/pi-separability in planar N-electron systems. The localization algorithm is tested on selected molecular systems.
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Alcoba, Diego Ricardo. Universidad de Buenos Aires; Argentina
Fil: Tiznado, William. Universidad Andrés Bello; Chile
Fil: Torre, Alicia. Universidad del País Vasco; España
Fil: Lain, Luis. Universidad del País Vasco; España
description This work proposes a new molecular orbital localization procedure. The approach is based on the decomposition of the overlap matrix in accordance with the partitioning of the three-dimensional physical space into basins with clear chemical meaning arising from the topological analysis of the electron localization function. The procedure is computationally inexpensive, provides a straightforward interpretation of the resulting orbitals in terms of their localization indices and basin occupancies, and preserves the sigma/pi-separability in planar N-electron systems. The localization algorithm is tested on selected molecular systems.
publishDate 2013
dc.date.none.fl_str_mv 2013-05-05
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/11336/2292
Oña, Ofelia Beatriz; Alcoba, Diego Ricardo; Tiznado, William; Torre, Alicia; Lain, Luis; An Orbital Localization Criterion Based on the Topological Analysis of the Electron Localization Function; John Wiley & Sons; International Journal of Quantum Chemistry; 113; 9; 5-5-2013; 1401-1408
0020-7608
url http://hdl.handle.net/11336/2292
identifier_str_mv Oña, Ofelia Beatriz; Alcoba, Diego Ricardo; Tiznado, William; Torre, Alicia; Lain, Luis; An Orbital Localization Criterion Based on the Topological Analysis of the Electron Localization Function; John Wiley & Sons; International Journal of Quantum Chemistry; 113; 9; 5-5-2013; 1401-1408
0020-7608
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/qua.24332/abstract
info:eu-repo/semantics/altIdentifier/doi/DOI:10.1002/qua.24332
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 John Wiley & Sons
publisher.none.fl_str_mv John Wiley & Sons
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
_version_ 1842269523467567104
score 13.13397

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