ANALYSIS OF POLARIZABILITIES, POTENTIALS, AND GEOMETRIES OF ALKALI-HALIDE DIMERS

An analysis of electronic polarizabilities, interionic potentials, and equilibrium geometries for 20 alkali-halide dimers such as Na2Cl2 is presented. The electronic polarizabilities of ions in dimers have been calculated by taking account of the electrostatic potential due to neighboring ions within the Seitz-Ruffa energy level analysis. The polarizabilities thus obtained for dimers are then used to evaluate the magnitudes of polarization energies and van der Waals dipole-dipole energies. For describing the overlap repulsive potential we have adopted two forms: (i) the revised version of the Born-Mayer potential and (ii) the Harrison form for the overlap repulsive energy. These potentials have been used to obtain the binding energies of monomers as well as dimers, spectroscopic constants of monomers, equilibrium geometries of dimers, and dimerization energies. The results have been discussed and compared with available experimental data.