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Abstract:

The knowledge of the properties and the applicability of domain-restricted matrices has provided important advances in the description of molecular electronic distributions. In this work, we perform a critical comparison between two different methods: the domain-averaged Fermi hole (DAFH) approach and the domain-restricted first-order reduced density matrix (DRRDM) one, focusing our study on both physical and mathematical points of view. Our results permit to show that both methods have a markedly different behavior at correlated wave function level: the DAFH approach provides information related with electron cloud localization and populations while the DRRDM is a true density matrix. To exemplify the theoretical discussion, we present a numerical test example and a simple analytical model that show such features. © 2010 Wiley Periodicals, Inc.

Registro:

Documento: Artículo
Título:Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison
Autor:Alcoba, D.R.; Bochicchio, R.C.; Lain, L.; Torre, A.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad Del País Vasco, Apdo. 644, E-48080 Bilbao, Spain
Palabras clave:population analysis; reduced density matrices; Analytical model; Correlated wave functions; Density matrix; Electron clouds; Electronic distribution; Fermi holes; First-order; Numerical tests; Population analysis; Reduced-density matrix; True density; Mathematical models; Molecular electronics; Quantum theory; Matrix algebra
Año:2011
Volumen:111
Número:2
Página de inicio:256
Página de fin:262
DOI: http://dx.doi.org/10.1002/qua.22579
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_v111_n2_p256_Alcoba

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Citas:

---------- APA ----------
Alcoba, D.R., Bochicchio, R.C., Lain, L. & Torre, A. (2011) . Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison. International Journal of Quantum Chemistry, 111(2), 256-262.
http://dx.doi.org/10.1002/qua.22579
---------- CHICAGO ----------
Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A. "Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison" . International Journal of Quantum Chemistry 111, no. 2 (2011) : 256-262.
http://dx.doi.org/10.1002/qua.22579
---------- MLA ----------
Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A. "Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison" . International Journal of Quantum Chemistry, vol. 111, no. 2, 2011, pp. 256-262.
http://dx.doi.org/10.1002/qua.22579
---------- VANCOUVER ----------
Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A. Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison. Int J Quantum Chem. 2011;111(2):256-262.
http://dx.doi.org/10.1002/qua.22579