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Abstract:

Grand-canonical like descriptions of many electron atomic and molecular open systems which are characterized by a non-integer number of electrons are presented. Their associated reduced density matrices (RDMs) are obtained by introducing the contracting mapping for this type of distributions. It is shown that there is loss of information when connecting RDMs of different order by partial contractions. The energy convexity property of these systems simplifies the description. Consequently, this formulation opens the possibility to a new look for chemical descriptors such as chemical potential and reactivity among others. Examples are presented to discuss the theoretical aspects of this work. © 2013 AIP Publishing LLC.

Registro:

Documento: Artículo
Título:Communication: Reduced density matrices in molecular systems: Grand-canonical electron states
Autor:Bochicchio, R.C.; Miranda-Quintana, R.A.; Rial, D.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and IFIBA, 1428 Buenos Aires, Argentina
Laboratory of Computational and Theoretical Chemistry, Faculty of Chemistry, University of Havana, Zapata e G y Mazón, 10400 Havana, Cuba
Departamento de Matemática, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and IMAS, 1428 Buenos Aires, Argentina
Palabras clave:Chemical descriptors; Convexity properties; Density matrix; Many electron; Molecular systems; Number of electrons; Theoretical aspects; Physical chemistry; Physics; Quantum theory
Año:2013
Volumen:139
Número:19
DOI: http://dx.doi.org/10.1063/1.4832495
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_v139_n19_p_Bochicchio.pdf
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v139_n19_p_Bochicchio

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Citas:

---------- APA ----------
Bochicchio, R.C., Miranda-Quintana, R.A. & Rial, D. (2013) . Communication: Reduced density matrices in molecular systems: Grand-canonical electron states. Journal of Chemical Physics, 139(19).
http://dx.doi.org/10.1063/1.4832495
---------- CHICAGO ----------
Bochicchio, R.C., Miranda-Quintana, R.A., Rial, D. "Communication: Reduced density matrices in molecular systems: Grand-canonical electron states" . Journal of Chemical Physics 139, no. 19 (2013).
http://dx.doi.org/10.1063/1.4832495
---------- MLA ----------
Bochicchio, R.C., Miranda-Quintana, R.A., Rial, D. "Communication: Reduced density matrices in molecular systems: Grand-canonical electron states" . Journal of Chemical Physics, vol. 139, no. 19, 2013.
http://dx.doi.org/10.1063/1.4832495
---------- VANCOUVER ----------
Bochicchio, R.C., Miranda-Quintana, R.A., Rial, D. Communication: Reduced density matrices in molecular systems: Grand-canonical electron states. J Chem Phys. 2013;139(19).
http://dx.doi.org/10.1063/1.4832495