A NEW SIMPLE DENSITY-FUNCTIONAL APPROACH TO CHEMICAL-BINDING

A new simple density functional approach to chemical binding in molecules is developed by representing the, electron density reorganization of the constituent atoms in terms of the atomic charges and dipoles. The potential and capacity parameters for the atomic dipole are introduced, and a new equation for binding energy is derived. The calculated numerical results on the bond energies of a number of homo- and heteronuclear diatomics are shown to agree quite well with available data.