Molecular-orbital interpretation of the electronic spectra of hexafluoro- and hexa-aqua-complexes of the first transition series

Abstract

A theoretical model, based on integration of the molecular-orbital and ligand-field theories, is described. The utility of the method is demonstrated by its application to some hexafluoro- and hexa-aqua-complexes of the first transition-metal series. The computational procedure is straightforward and provides a satisfactory interpretaion of excited-state properties.