Reduced density matrices in molecular systems: Grand-canonical electron states

Authors
Bochicchio, Roberto Carlos; Miranda Quintana, Ramón A.; Rial, Diego Fernando
Publication Year
2013
Language
English
Format
article
Status
Published version
Description
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.
Fil: Bochicchio, Roberto Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Miranda Quintana, Ramón A.. Universidad de La Habana. Facultad de Química. Laboratorio de Química Computacional y Teórica; Cuba
Fil: Rial, Diego Fernando. Consejo Nacional de Investigaciones Cientificas y Tecnicas. Oficina de Coordinacion Administrativa Ciudad Universitaria. Instituto de Investigaciones Matematicas;
Subject
GRAND-CANONICAL
OPEN SYSTEMS
HARTREE-FOCK
Física Atómica, Molecular y Química
Ciencias Físicas
CIENCIAS NATURALES Y EXACTAS
Access level
Open access
License
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repository
CONICET Digital (CONICET)
Institution
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identifier
oai:ri.conicet.gov.ar:11336/2832