Energetic consideration of the vibrational potential function in the effective nuclear charge model. IV

摘要

Molecular energy components are analyzed on the basis of the vibrational potential function in the effective nuclear charge (ENC) model. The analytic formulas for the electronic kinetic energy and the potential energies (electronndash;nucleus and electronndash;electron interaction) of polyatomic molecules are derived from such a ENC model potential, and applied tentatively to homonuclear and heteronuclear diatoic molecules. Also, the analytic expression for the eigenvalue sum (sums of Hartreendash;Fock orbital energies) is similarly derived and tested on a number of diatomic molecules. The homogeneity characteristics of the total molecular and electronic energies are evaluated through derivation of the harmonic force constant expressions and their consequences are discussed in detail.