Artículo
Alcoba, D.R.; Tiznado, W.; Oña, O.B.; Torre, A.; Lain, L. "Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach" (2012) Chemical Physics Letters. 533:114-117
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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.
Registro:
| Documento: | Artículo |
| Título: | Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach |
| Autor: | Alcoba, D.R.; Tiznado, W.; Oña, O.B.; Torre, A.; Lain, L. |
| Filiación: | Departamento de Física, Universidad de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, 1428 Buenos Aires, Argentina Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Av. República 275, Santiago de Chile, Chile Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de la Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (S/N), Sucursal 4, CC 16, 1900 La Plata, Argentina Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad Del País Vasco, Apdo. 644, E-48080 Bilbao, Spain |
| Palabras clave: | Basis sets; Configuration interactions; Eigenvalues; Hartree-fock; Information concerning; Matrix extension; Molecular reactivity; Open-shell systems; Chemistry; Physical chemistry; Eigenvalues and eigenfunctions |
| Año: | 2012 |
| Volumen: | 533 |
| Página de inicio: | 114 |
| Página de fin: | 117 |
| DOI: | http://dx.doi.org/10.1016/j.cplett.2012.03.009 |
| Título revista: | Chemical Physics Letters |
| Título revista abreviado: | Chem. Phys. Lett. |
| ISSN: | 00092614 |
| CODEN: | CHPLB |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v533_n_p114_Alcoba |
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Citas:
---------- APA ----------
Alcoba, D.R., Tiznado, W., Oña, O.B., Torre, A. & Lain, L. (2012) . Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach. Chemical Physics Letters, 533, 114-117.http://dx.doi.org/10.1016/j.cplett.2012.03.009
---------- CHICAGO ----------
Alcoba, D.R., Tiznado, W., Oña, O.B., Torre, A., Lain, L. "Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach" . Chemical Physics Letters 533 (2012) : 114-117.http://dx.doi.org/10.1016/j.cplett.2012.03.009
---------- MLA ----------
Alcoba, D.R., Tiznado, W., Oña, O.B., Torre, A., Lain, L. "Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach" . Chemical Physics Letters, vol. 533, 2012, pp. 114-117.http://dx.doi.org/10.1016/j.cplett.2012.03.009
---------- VANCOUVER ----------
Alcoba, D.R., Tiznado, W., Oña, O.B., Torre, A., Lain, L. Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach. Chem. Phys. Lett. 2012;533:114-117.http://dx.doi.org/10.1016/j.cplett.2012.03.009
