Molecular pseudopotential calculations V

Abstract

The equilibrium geometries, nuclear distances, wave functions and energies for the XY ²₊ , X₂Y⁺, Y₂H⁺ (X=Li, Na, K; Y=Rb, Cs), resp. the X₂H⁺, X₂Y⁺ (X, Y=Cu, Ag, Au) triatomic alkali ions, resp. noble metal ions, further the dissociation energies for the X₂Y⁺→X⁺+XY; XY ²₊ →Y⁺+XY and Y₂H⁺→Y⁺+YH processes are determined with the pseudopotential method. The calculations were performed using the Hellmann-type analytical potential with simple floating-type one-centre wave function.