dc.creatorOña, Ofelia Beatriz
dc.creatorAlcoba, Diego Ricardo
dc.creatorTiznado, William
dc.creatorTorre, Alicia
dc.creatorLain, Luis
dc.date.accessioned2015-10-02T20:06:27Z
dc.date.accessioned2018-11-06T13:39:50Z
dc.date.available2015-10-02T20:06:27Z
dc.date.available2018-11-06T13:39:50Z
dc.date.created2015-10-02T20:06:27Z
dc.date.issued2013-05-05
dc.identifierOña, 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; Wiley; International Journal of Quantum Chemistry; 113; 9; 5-5-2013; 1401-1408
dc.identifier0020-7608
dc.identifierhttp://hdl.handle.net/11336/2292
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1877891
dc.description.abstractThis 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.languageeng
dc.publisherWiley
dc.relationinfo:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/qua.24332/abstract
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/DOI:10.1002/qua.24332
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.subjectLOCALIZED MOLECULAR ORBITAL
dc.subjectELF
dc.subjectTOPOLOGICAL ANALYSIS
dc.subjectBASIN
dc.titleAn Orbital Localization Criterion Based on the Topological Analysis of the Electron Localization Function
dc.typeArtículos de revistas
dc.typeArtículos de revistas
dc.typeArtículos de revistas


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