Molecular orbital calculations on transition-metal complexes. Part I. Hexafluorometallate(II) ions

Abstract

Molecular orbital calculations using the complete neglect of differential overlap approximation are reported for the hexafluorometallate(II) complex ions of manganese, iron, cobalt, nickel, and copper. The results indicate that the method in its present form gives a fairly satisfactory prediction of molecular properties such as geometry, bond lengths, electronic configurations, and covalencies.