SCF–MO–LCAO calculation on the peroxochromate ion, CrO83–

Abstract

The results of an ab initio MO–SCF–LCAO calculation on the ground state of the peroxochromate anion are presented. A minimal basis of Slater type orbitals expanded in terms of Gaussian functions was employed. Contracted orbitals consisting of two Gaussian functions were used for the chromium core orbitals and all oxygen orbitals, together with two uncontracted functions for the chromium 4s, 4p, and 3d orbitals. The results provide a basis for a detailed description of the bonding in the ion.