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Abstract:

Fukui matrices considered as the generalization of the concept of Fukui densities are decomposed into their pairing and unpairing contributions within the theory of the reduced density matrices. Their algebraic structure become clear from this decomposition providing their relationships with the spin density matrices and the irreducible part of the second-order reduced density matrix cumulant, that is, the explicit contributions of the many-body or correlation effects. The uncorrelated state function approximation is a simple way to emphasize the physical meaning of these matrices and represents the appropriate starting point for the treatment of a quasi-analytical model to denote the occurrence of correlation effects. © 2017 Wiley Periodicals, Inc.

Registro:

Documento: Artículo
Título:Structure of Fukui matrices
Autor:Bochicchio, R.C.
Filiación:Universidad de Buenos Aires, Facultad de Ciencias Exactas y Naturales, Departamento de Física, Ciudad Universitaria, Buenos Aires, 1428, Argentina
CONICET - Universidad de Buenos Aires, Instituto de Física de Buenos Aires (IFIBA), Ciudad Universitaria, Buenos Aires, 1428, Argentina
Palabras clave:Fukui matrices; pairing densities; reduced density matrices; unpairing densities; Correlation detectors; Quantum theory; Algebraic structures; Correlation effect; Cumulants; Density matrix; Physical meanings; Second-order reduced density; Spin densities; State functions; Matrix algebra
Año:2017
Volumen:117
Número:22
DOI: http://dx.doi.org/10.1002/qua.25440
Título revista:International Journal of Quantum Chemistry
Título revista abreviado:Int J Quantum Chem
ISSN:00207608
CODEN:IJQCB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v117_n22_p_Bochicchio

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Citas:

---------- APA ----------
(2017) . Structure of Fukui matrices. International Journal of Quantum Chemistry, 117(22).
http://dx.doi.org/10.1002/qua.25440
---------- CHICAGO ----------
Bochicchio, R.C. "Structure of Fukui matrices" . International Journal of Quantum Chemistry 117, no. 22 (2017).
http://dx.doi.org/10.1002/qua.25440
---------- MLA ----------
Bochicchio, R.C. "Structure of Fukui matrices" . International Journal of Quantum Chemistry, vol. 117, no. 22, 2017.
http://dx.doi.org/10.1002/qua.25440
---------- VANCOUVER ----------
Bochicchio, R.C. Structure of Fukui matrices. Int J Quantum Chem. 2017;117(22).
http://dx.doi.org/10.1002/qua.25440