On the electronic structure of transition metal complexes. I. An INDO-MO investigation of some octahedral complex ions

Molecular-orbital calculations within the INDO framework are reported for the hexafluoro, hexachloro, and hexaaquo metallate (II) ions of the first transition series. The parameterization scheme and choice of orbital exponents have been detailed. The results indicate that the method in its present form gives fairly satisfactory predictions of molecular properties.