Relation between effective atomic charge and chemical shifts in X-ray absorption spectra of transition-metal compounds

Abstract

Chemical shifts of K absorption discontinuities, Delta E, of several manganese, iron and cobalt oxides with the metal in the formal oxidation states between +2 and +4, have been measured. These data, together with data in the literature on other compounds of these metals, can be fitted into the expression Delta E=aq+bq², where q is the effective atomic charge on the metal. Theoretical considerations also support this functional relationship between Delta E and q.