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.
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Gerloch et al. (1975) studied this question.
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