Ionic soft sphere parameters from Hartree-Fock charge densities

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Abstract
Soft sphere parameters (R, ρ) that describe the charge density ρc in the outer region of an ion through the expression ρc(r)=exp[−4.3−(r−R)/ρ] a.u. are obtained for 32 ions from charge densities given by good Hartree-Fock (HF) calculations. These are compared to those previously obtained for 178 closed shell and transition ions from Hartree-Fock Slater (HFS) charge densities. Systematic differences are noted, and it is recommended that the soft sphere parameters from HF calculations be used for the halide ions and noble gas atoms and those from HFS for the remaining ions.