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Abstract:

This work describes the mathematical aspects of the generalization of our earlier study of topological population analysis [J. Math. Chem. 28 (2000) 83] beyond the scope of HF approximation. The paper shows the relation of this general approach to earlier, heuristically introduced, procedures of population analysis, exemplified by the Mulliken population analysis and its subsequent extensions which are straightforwardly derived from this framework as particular cases.

Registro:

Documento: Artículo
Título:Topological population analysis from higher order densities II. The correlated case
Autor:Torre, A.; Lain, L.; Bochicchio, R.; Ponec, R.
Filiación:Dept. Química Física, Facultad de Ciencias, Universidad del País Vasco, Apdo. 644, E-48080 Bilbao, Spain
Dept. Física, Universidad de Buenos Aires, Ciudad Universitaria 1428, Buenos Aires, Argentina
Inst. of Chem. Process Fundamentals, Czech Academy of Sciences, Prague 6, Suchdol 2 16502, Czech Republic
Palabras clave:Bond orders; Multicenter bond indices; Population analysis; article; correlation function; covariance; mathematical analysis; mathematical model; population density; population research; topography
Año:2002
Volumen:32
Número:3
Página de inicio:241
Página de fin:248
DOI: http://dx.doi.org/10.1023/A:1022122906431
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_v32_n3_p241_Torre

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Citas:

---------- APA ----------
Torre, A., Lain, L., Bochicchio, R. & Ponec, R. (2002) . Topological population analysis from higher order densities II. The correlated case. Journal of Mathematical Chemistry, 32(3), 241-248.
http://dx.doi.org/10.1023/A:1022122906431
---------- CHICAGO ----------
Torre, A., Lain, L., Bochicchio, R., Ponec, R. "Topological population analysis from higher order densities II. The correlated case" . Journal of Mathematical Chemistry 32, no. 3 (2002) : 241-248.
http://dx.doi.org/10.1023/A:1022122906431
---------- MLA ----------
Torre, A., Lain, L., Bochicchio, R., Ponec, R. "Topological population analysis from higher order densities II. The correlated case" . Journal of Mathematical Chemistry, vol. 32, no. 3, 2002, pp. 241-248.
http://dx.doi.org/10.1023/A:1022122906431
---------- VANCOUVER ----------
Torre, A., Lain, L., Bochicchio, R., Ponec, R. Topological population analysis from higher order densities II. The correlated case. J. Math. Chem. 2002;32(3):241-248.
http://dx.doi.org/10.1023/A:1022122906431