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

2013; American Institute of Physics; Volume: 139; Issue: 19 Linguagem: Inglês

10.1063/1.4832495

1520-9032

Roberto C. Bochicchio, Ramón Alain Miranda‐Quintana, Diego Rial,

Advanced Chemical Physics Studies

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.