Quadrupole antishielding factors for some 3d⁵, 4d⁵, and 5d⁵ ions

Abstract

With the use of restricted numerical Hartree-Fock-Slater wave functions and the perturbation-numerical approach of Sternheimer, the ionic antishielding factor γ_∞ has been calculated for the following three isoelectronic series of ions: Cr⁺, Mn²⁺, Fe³⁺, Co⁴⁺, Ni⁵⁺, Cu⁶⁺; Mo⁺, Tc²⁺, Ru³⁺, Rh⁴⁺, Pd⁵⁺, Ag⁶⁺; and W⁺, Re²⁺, Os³⁺, Ir⁴⁺, Pt⁵⁺, Au⁶⁺. For the ions of the first two series, γ_∞ values have been correlated to their distance of outermost maximum in the total radial electron density distribution function. Also, it has been observed that within an isoelectronic series, γ_∞ values can be satisfactorily represented in terms of a polynomial in Z⁻¹, the reciprocal of atomic number.