The electronic structure of carbonyl metal clusters : I. An INDO investigation of mono-, di- and trinuclear nickel complexes

A series of mono-, di- and trinuclear nickel carbonyl complexes has been investigated by means of the MO-LCAO method. The total molecular energies, one-electron energies and electron distributions have been computed and their variations along the series are discussed. The wavefunction of the complex has been considered in terms of contributions of the individual MO's of the free CO molecule in order to compute the variations of the σ-donor and π-accepting ability of the carbonyl ligand.