6 papers
Quantum Expectation Identities for the Three-State Model of a Molecular Domain
Boris Maulén, Roberto C. Bochicchio
The electronic distribution of a molecular domain is examined in this study. A theoretical formulation of quantum molecular properties is presented using the Quantum Expectation Id…
Electron distributions of molecular domains: canonical ensemble, and charge transfer electronegativity relationship
Roberto Carlos Bochicchio
The principle of maximum entropy (MaxEnt) applies to the canonical ensemble related to the number of particles, known as the -ensemble. This concept pertains to physic…
Quantum states of physical domains in molecular systems: A three-state model approach
Roberto Bochicchio, Boris Maulén
The physical regions (domains or basins) within the molecular structure are open systems that exchange charge between them and consequently house a fractional number of electrons (…
Chemical descriptors, convexity and structure of density matrices in molecular systems
Roberto C. Bochicchio
The electron energy and density matrices in molecular systems are convex in respect of the number of particles. So that, the chemical descriptors based on their derivatives present…
Comment on 'Energy partitioning schemes: a dilemma' [I. Mayer, Faraday Discuss., (2007) 135, 439]
Diego R. Alcoba, Roberto C. Bochicchio, Alicia Torre +1
A study of some decomposition schemes of the molecular energy into one- and two-center contributions published in the above mentioned journal highlights the importance of a 'dilemm…
Domain-averaged Fermi hole versus regional reduced density matrices: a critical comparison
Diego R. Alcoba, Roberto C. Bochicchio, Luis Lain +1
In their recent work Cooper and Ponec [Phys. Chem. Chem. Phys., 2008, 10, 1319-1329] proposed a ``one-electron approximation to domain-averaged Fermi hole (DAFH)" used in electroni…