Self-Consistent-Field Study of the Cluster Model in Ionic Salts. I. NiF64−

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Abstract
Self‐consistent‐field calculations have been carried out on the NiF64− cluster in a near‐Hartree–Fock basis (for the valence electrons) of Gaussian functions to test the validity of the model for describing the localized properties of ionic salts. Both the spin‐restricted and spin‐polarized treatments are compared for ground and excited states of the complex ion. From comparison with experimentally obtained results it is concluded that a Hartree–Fock description of the cluster gives reasonably good wavefunctions and energies. Surprisingly, the crystal‐field splitting parameter obtained using just the ground‐state wavefunction is too large by a factor of 3.