A nonempirical SCF–MO study of the validity of the Solomon–Bloembergen equation for the hexa-aquonickel (II) ion

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Abstract
Nonempirical SCF–MO calculations of the effective distance between the ligand nuclei and the unpaired electron spins in the triplet ground state (3Ag) of the hexa-aquonickel (II) ion are presented and the validity of the point dipole approximation in the Solomon–Bloembergen equation is discussed. The calculations show that the effective distance between the oxygen atom and the unpaired electron is significantly shorter than the internuclear oxygen–nickel distance. For the case of the hydrogen atom, the point dipole approximation functions very well. Calculations of the isotropic hyperfine coupling constants are also reported.