Artículo
Alcoba, D.R.; Lain, L.; Torre, A.; Oña, O.B.; Tiznado, W. "Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices" (2012) Chemical Physics Letters. 549:103-107
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Abstract:
This Letter reports a quantitative study of the similarity between the Fukui matrices corresponding to the ground state and those of the first excited state of a molecular system, as well as between the dual-descriptor matrices of those states. The formulation of the Fukui and dual-descriptor matrices in the basis set representation provides a simple evaluation of similarity indices, which show that the reactivity of the excited state is reversed from that of the ground state. The dependence of these indices on the electronic correlation is studied by means of numerical determinations performed in selected systems at different theoretical levels. © 2012 Elsevier B.V. All rights reserved.
Registro:
| Documento: | Artículo |
| Título: | Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices |
| Autor: | Alcoba, D.R.; Lain, L.; Torre, A.; Oña, O.B.; Tiznado, W. |
| Filiación: | Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Argentina Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, 1428 Buenos Aires, Argentina Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad Del País Vasco, Apdo. 644, E-48080 Bilbao, Spain 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 Ciencias Químicas, Facultad de Ecología and Recursos Naturales, Universidad Andres Bello, Av. República 275, Santiago de Chile, Chile |
| Palabras clave: | Basis sets; Electronic correlation; First excited state; Molecular systems; Quantitative study; Similarity indices; Ground state; Excited states |
| Año: | 2012 |
| Volumen: | 549 |
| Página de inicio: | 103 |
| Página de fin: | 107 |
| DOI: | http://dx.doi.org/10.1016/j.cplett.2012.08.030 |
| 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_v549_n_p103_Alcoba |
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Citas:
---------- APA ----------
Alcoba, D.R., Lain, L., Torre, A., Oña, O.B. & Tiznado, W. (2012) . Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices. Chemical Physics Letters, 549, 103-107.http://dx.doi.org/10.1016/j.cplett.2012.08.030
---------- CHICAGO ----------
Alcoba, D.R., Lain, L., Torre, A., Oña, O.B., Tiznado, W. "Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices" . Chemical Physics Letters 549 (2012) : 103-107.http://dx.doi.org/10.1016/j.cplett.2012.08.030
---------- MLA ----------
Alcoba, D.R., Lain, L., Torre, A., Oña, O.B., Tiznado, W. "Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices" . Chemical Physics Letters, vol. 549, 2012, pp. 103-107.http://dx.doi.org/10.1016/j.cplett.2012.08.030
---------- VANCOUVER ----------
Alcoba, D.R., Lain, L., Torre, A., Oña, O.B., Tiznado, W. Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices. Chem. Phys. Lett. 2012;549:103-107.http://dx.doi.org/10.1016/j.cplett.2012.08.030
