Artículo
Bochicchio, R.; Lain, L.; Torre, A. "Determination of Atomic Valence Indices from Population Analyses at Correlated Level" (2003) Journal of Computational Chemistry. 24(15):1902-1909
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Abstract:
This work carries out a study of atomic valences within molecular systems based on Mulliken and topological population analyses at correlated level. The use of the unpaired electron densities leads to suitable relationships between valences, free valence indices, and bond indices, which turn out to be quite useful for computational purposes. The results arising from both methods at correlated and uncorrelated levels are compared in a large series of chemical compounds. Several interesting conclusions are drawn out and analyzed in detail. © 2003 Wiley Periodicals, Inc.
Registro:
| Documento: | Artículo |
| Título: | Determination of Atomic Valence Indices from Population Analyses at Correlated Level |
| Autor: | Bochicchio, R.; Lain, L.; Torre, A. |
| Filiación: | Departamento de Fisica, Fac. de Ciencias Exactas y Naturales, Ciudad Universitaria 1428, Buenos Aires, Argentina Departamento de Quimica Fisica, Facultad de Ciencias, Universidad del Pais Vasc, Apdo, 644, E-48080 Bilbao, Spain |
| Palabras clave: | Bond indices; Population analysis; Valences; Atomic physics; Chemical bonds; Molecular dynamics; Bond indices; Molecular orientation |
| Año: | 2003 |
| Volumen: | 24 |
| Número: | 15 |
| Página de inicio: | 1902 |
| Página de fin: | 1909 |
| DOI: | http://dx.doi.org/10.1002/jcc.10368 |
| Título revista: | Journal of Computational Chemistry |
| Título revista abreviado: | J. Comput. Chem. |
| ISSN: | 01928651 |
| CODEN: | JCCHD |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01928651_v24_n15_p1902_Bochicchio |
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Citas:
---------- APA ----------
Bochicchio, R., Lain, L. & Torre, A. (2003) . Determination of Atomic Valence Indices from Population Analyses at Correlated Level. Journal of Computational Chemistry, 24(15), 1902-1909.http://dx.doi.org/10.1002/jcc.10368
---------- CHICAGO ----------
Bochicchio, R., Lain, L., Torre, A. "Determination of Atomic Valence Indices from Population Analyses at Correlated Level" . Journal of Computational Chemistry 24, no. 15 (2003) : 1902-1909.http://dx.doi.org/10.1002/jcc.10368
---------- MLA ----------
Bochicchio, R., Lain, L., Torre, A. "Determination of Atomic Valence Indices from Population Analyses at Correlated Level" . Journal of Computational Chemistry, vol. 24, no. 15, 2003, pp. 1902-1909.http://dx.doi.org/10.1002/jcc.10368
---------- VANCOUVER ----------
Bochicchio, R., Lain, L., Torre, A. Determination of Atomic Valence Indices from Population Analyses at Correlated Level. J. Comput. Chem. 2003;24(15):1902-1909.http://dx.doi.org/10.1002/jcc.10368
