Physical analysis of the diatomic "chemical" energy components

Abstract

The recent “chemical energy component analysis” permits the total energy of a molecule to be presented approximately but to good accuracy as a sum of atomic and diatomic energy contributions. Here the diatomic energy components are further decomposed into terms of different physical origin: electrostatics (in point-charge approximation and the distributed charge corrections), exchange effects, diatomic overlap and atomic basis extension terms. This analysis may provide us with a deeper insight into the factors influencing both the chemical bonds and the nonbonded interatomic interactions.