Electron distributions and ionic binding in series of alkali halide molecules

Abstract

Electron density maps for series of diatomic alkali halide molecules are determined from near-Hartree–Fock wavefunctions. The charge distributions in these molecules are analyzed in terms of the total-molecular density and density-difference maps. The outermost orbital is found to play a dominant role in the ionic bonding. Finally, the changes in the distributions at various internuclear separations and the relation of density quantities to binding and antibinding regions are discussed.