PROPOSED FORMULA FOR THE ENERGY OF AN ATOM IN A MOLECULE

A formula for calculating the energies of atoms in molecules is proposed. It expresses these energies in terms of the total electrostatic potentials at the various nuclei. For each atom in a group of 52 molecules, the calculated change in its energy in going from the free state to the molecule is presented. In general, the more electronegative of the atoms in any given molecule are found to have lower energies than in the free states, while the less electronegative ones have higher energies than as free atoms. These atomic energy changes are discussed in terms of charge transfer between the atoms and the degrees of polarization of the atoms. © 1979 American Institute of Physics.