Potential energy and force constants of a potassium chloride molecule from extended Huuml;ckel calculations

摘要

The potential energy and vibrational force constants of a potassium chloride molecule are calculated by the extended Huuml;ckel molecular orbital method using analytic approximations to the Hartreendash;Fock atomic orbitals in the computation of overlaps. The addition of a simple Coulomb attractive energy to the repulsive extended Huuml;ckel energy yields total potential energies in reasonable agreement with the experimental energy curve.