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Abstract:

This article is a continuation of our previous paper on schemes of energy decompositions of molecular systems in the real space [D. R. Alcoba, J. Chem. Phys. 122, 074102 (2005)] now using correlated state functions. We study, according to physical arguments, the appropriate management of the density cumulant arising from the second-order reduced density matrix at correlated level, whose contributions can be assigned to one-center or to two-center terms in the energy partitioning. Our treatments are applied within two physical space partitioning schemes: the Bader partitioning into atomic basins and the fuzzy atom procedure. The results obtained in selected molecules are analyzed and discussed in detail. © 2007 American Institute of Physics.

Registro:

Documento: Artículo
Título:Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulant
Autor:Alcoba, D.R.; Torre, A.; Lain, L.; Bochicchio, R.C.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Departamento de Química Física, Facultad de Ciencias, Universidad Del País Vasco, Apdo. 644, E-48080 Bilbao, Spain
Palabras clave:Functions; Fuzzy rules; Correlated state functions; Energy decompositions; Molecular systems; Reduced density matrix; Space partitioning; Molecular physics
Año:2007
Volumen:127
Número:10
DOI: http://dx.doi.org/10.1063/1.2772855
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
PDF:https://bibliotecadigital.exactas.uba.ar/download/paper/paper_00219606_v127_n10_p_Alcoba.pdf
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v127_n10_p_Alcoba

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Citas:

---------- APA ----------
Alcoba, D.R., Torre, A., Lain, L. & Bochicchio, R.C. (2007) . Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulant. Journal of Chemical Physics, 127(10).
http://dx.doi.org/10.1063/1.2772855
---------- CHICAGO ----------
Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C. "Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulant" . Journal of Chemical Physics 127, no. 10 (2007).
http://dx.doi.org/10.1063/1.2772855
---------- MLA ----------
Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C. "Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulant" . Journal of Chemical Physics, vol. 127, no. 10, 2007.
http://dx.doi.org/10.1063/1.2772855
---------- VANCOUVER ----------
Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C. Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulant. J Chem Phys. 2007;127(10).
http://dx.doi.org/10.1063/1.2772855