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Effects of covalency on the p-shell photoemission of transition metals: MnO

Description: This article discusses the effects of covalency on the p-shell photoemission of transition metals. The treatment of covalency has not been included previously in ab initio theoretical studies of the 2p-shell XPS of transition-metal complexes. In this work, covalent interactions between the metal and ligands are treated on an equal footing with spin-orbit splittings.
Date: April 13, 2006
Creator: Bagus, Paul S. & Ilton, Eugene S.