Paramagnetic properties of unsymmetrical transition-metal complexes

Abstract

A model and procedures are described which permit the calculation of optical and e.s.r. spectra and magnetic susceptibilities of pⁿ, dⁿ, or fⁿ electron systems for any basis chosen as free-ion terms and/or states relating to a molecule of any geometry. Ligand fields are parameterized within the angular-overlap model. Methods are described for calculating magnetic susceptibilities and g values in molecules whose symmetries do not predetermine the orientation of their principal molecular properties.