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dc.contributor.author
Oña, Ofelia Beatriz  
dc.contributor.author
Alcoba, Diego Ricardo  
dc.contributor.author
Tiznado, William  
dc.contributor.author
Torre, Alicia  
dc.contributor.author
Lain, Luis  
dc.date.available
2015-10-02T20:06:27Z  
dc.date.issued
2013-05-05  
dc.identifier.citation
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  
dc.identifier.issn
0020-7608  
dc.identifier.uri
http://hdl.handle.net/11336/2292  
dc.description.abstract
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.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
John Wiley & Sons  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
ELECTRON LOCALIZATION FUNCTION  
dc.subject
LOCALIZED MOLECULAR ORBITAL  
dc.subject.classification
Física Atómica, Molecular y Química  
dc.subject.classification
Ciencias Físicas  
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CIENCIAS NATURALES Y EXACTAS  
dc.title
An Orbital Localization Criterion Based on the Topological Analysis of the Electron Localization Function  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2016-03-30 10:35:44.97925-03  
dc.journal.volume
113  
dc.journal.number
9  
dc.journal.pagination
1401-1408  
dc.journal.pais
Estados Unidos  
dc.journal.ciudad
Hoboken  
dc.description.fil
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina  
dc.description.fil
Fil: Alcoba, Diego Ricardo. Universidad de Buenos Aires; Argentina  
dc.description.fil
Fil: Tiznado, William. Universidad Andrés Bello; Chile  
dc.description.fil
Fil: Torre, Alicia. Universidad del País Vasco; España  
dc.description.fil
Fil: Lain, Luis. Universidad del País Vasco; España  
dc.journal.title
International Journal of Quantum Chemistry  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/qua.24332/abstract  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/DOI:10.1002/qua.24332