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dc.contributor.author
Alcoba, Diego Ricardo
dc.contributor.author
Tiznado, William
dc.contributor.author
Oña, Ofelia Beatriz
dc.contributor.author
Torre, Alicia
dc.contributor.author
Lain, Luis
dc.date.available
2018-08-15T17:31:45Z
dc.date.issued
2012-03
dc.identifier.citation
Alcoba, Diego Ricardo; Tiznado, William; Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis; Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach; Elsevier Science; Chemical Physics Letters; 533; 3-2012; 114-117
dc.identifier.issn
0009-2614
dc.identifier.uri
http://hdl.handle.net/11336/55640
dc.description.abstract
This Letter deals with matrix extensions of the Fukui and dual-descriptor functions which are represented in a basis set by means of a spin-free treatment. A study of the eigenvalues of these matrices and of the values of the coefficients which express their eigenvectors provides important information concerning molecular reactivity. Numerical determinations performed in selected closed- and open-shell systems at Hartree-Fock and configuration interaction levels of theory show the usefulness of this procedure. A comparison between these results and those arising from other approaches is analyzed in detail. © 2012 Elsevier B.V. All rights reserved.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Fukui Matrix
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Dual-Descriptor Function
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Open-Shell Systems
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Electron Correlation
dc.subject.classification
Astronomía
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-08-10T17:45:30Z
dc.journal.volume
533
dc.journal.pagination
114-117
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
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: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
dc.description.fil
Fil: Torre, Alicia. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; España
dc.description.fil
Fil: Lain, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; España
dc.journal.title
Chemical Physics Letters
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.cplett.2012.03.009
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