ENERGY DISTANCE RELATIONSHIP IN CHEMICAL BONDING - ACCURATE CALCULATION OF POTENTIAL-ENERGY CURVES

A function is proposed for the accurate calculation of potential energy curves of ground-state diatomics. The calculation requires knowledge of the following properties of the species: bond dissociation energy, infrared stretching frequency, equilibrium internuclear distance, electronegativity difference, effective nuclear charges, and masses. Overall, deviations between calculated and reported potentials are within a factor of 2 of the estimated uncertainties of reported RKR points. Calculated potentials are 1 order of magnitude more accurate than those obtainable with previously available methods and are consistently reliable, with no failures detected in the valence region or 50 potentials available to beyond 50% of dissociation. The calculation is applicable to polyatomic molecules.