Application of potential constants: Empirical determination of molecular energy components for diatomic molecules—II

Abstract

Abstract The harmonic and anharmonic potential (force) constants which are usually available from a normal coordinate analysis for a diatomic molecule are applied to determine the molecular energy components such as the electronic kinetic energy, the total electrostatic potential energy, the electron—nuclear attraction energy, the electron—electron repulsion energy, the nuclear—nuclear repulsion energy, and the Hartree—Fock eigen-value sum. The method developed here is based on an inhomogeneous linear third-order differential equation derived from the quantum mechanical virial theorem, and a homogeneity hypothesis of the molecular energy with respect to the atomic number. To confirm the utility of the method, the calculated molecular energy components of diatomic molecules are compared with available Hartree—Fock data. It is concluded from this data that the present method is simple and useful for evaluating the molecular energy components of various diatomic molecules.