title: Determination of noncovalent interaction energies from electronic densities.
abstract: Starting from the Hellmann-Feynman theorem, an expression is derived for the interaction energy in forming a noncovalently bound complex. It invokes only classical electrostatics, involving the charge distributions of the components as they are in the complex. We propose a method for obtaining these from the total charge distribution. Integration over the electronic densities is carried out by a numerical procedure slightly modified from that of Gavezzotti. We calculate the interaction energies for four molecular dimers at a variety of computational levels. The results are analyzed and compared to the best estimated values available in the literature.
authors.affiliation: Department of Chemistry, University of New Orleans, New Orleans, Louisiana 70148, USA.
authors.forename: Yuguang
authors.initials: Y
authors.lastname: Ma
authors.forename: Peter
authors.initials: P
authors.lastname: Politzer