Ligand and metal X-ray absorption in transition metal complexes

Abstract

The ligand Kedges and metal Ledges of transition metal complexes are discussed within the perspective of recent progress in calculations on bulk transition metal oxides. Similarities and differences between bulk transition metal systems and coordination complexes are discussed. It is argued that the core hole effect reduces the amount of ligand p-states in the 3d-band ( the beta(2) value) by approximately 10 - 20%. It is suggested that matrix elements do not have to be included in XAS calculations if one calculates the projected DOS in the area of the core state radius. In case of metal L edge spectra, the additional effects of multiplets and charge transfer are discussed and compared with DFT calculations. (c) 2007 Elsevier B. V. All rights reserved.