Artículo
Bochicchio, R.; Lain, L.; Torre, A.; Ponec, R. "Topological population analysis from higher order densities. I. Hartree-Fock level" (2000) Journal of Mathematical Chemistry. 28(1-3):83-112
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Abstract:
In this work we present the formulation of a topological population analysis derived from reduced density matrices of arbitrary order. We describe the construction of a mathematical framework which is suitable for handling any number of physical atomic regions. The procedure provides appropriate tools for enabling the detection and direct localization of multicenter bondings in molecules.
Registro:
| Documento: | Artículo |
| Título: | Topological population analysis from higher order densities. I. Hartree-Fock level |
| Autor: | Bochicchio, R.; Lain, L.; Torre, A.; Ponec, R. |
| Filiación: | Dept. Física, Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria 1428, Buenos Aires, Argentina Dept. Química Física, Facultad de Ciencias, Universidad del País Vasco, Apdo. 644, E-48080 Bilbao, Spain Inst. of Chem. Process Fundamentals, Czech Academy of Sciences, Suchdol 2, Prague 6, 16502, Czech Republic |
| Palabras clave: | Multicenter bonds; Population analysis |
| Año: | 2000 |
| Volumen: | 28 |
| Número: | 1-3 |
| Página de inicio: | 83 |
| Página de fin: | 112 |
| Título revista: | Journal of Mathematical Chemistry |
| Título revista abreviado: | J. Math. Chem. |
| ISSN: | 02599791 |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02599791_v28_n1-3_p83_Bochicchio |
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Citas:
---------- APA ----------
Bochicchio, R., Lain, L., Torre, A. & Ponec, R. (2000) . Topological population analysis from higher order densities. I. Hartree-Fock level. Journal of Mathematical Chemistry, 28(1-3), 83-112.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02599791_v28_n1-3_p83_Bochicchio [ ]
---------- CHICAGO ----------
Bochicchio, R., Lain, L., Torre, A., Ponec, R. "Topological population analysis from higher order densities. I. Hartree-Fock level" . Journal of Mathematical Chemistry 28, no. 1-3 (2000) : 83-112.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02599791_v28_n1-3_p83_Bochicchio [ ]
---------- MLA ----------
Bochicchio, R., Lain, L., Torre, A., Ponec, R. "Topological population analysis from higher order densities. I. Hartree-Fock level" . Journal of Mathematical Chemistry, vol. 28, no. 1-3, 2000, pp. 83-112.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02599791_v28_n1-3_p83_Bochicchio [ ]
---------- VANCOUVER ----------
Bochicchio, R., Lain, L., Torre, A., Ponec, R. Topological population analysis from higher order densities. I. Hartree-Fock level. J. Math. Chem. 2000;28(1-3):83-112.Available from: https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02599791_v28_n1-3_p83_Bochicchio [ ]
