2P X-RAY ABSORPTION OF 3D TRANSITION-METAL COMPOUNDS - AN ATOMIC MULTIPLET DESCRIPTION INCLUDING THE CRYSTAL-FIELD

The metal 2p x-ray-absorption spectra (or L2,3 edges) of 3d transition-metal compounds are calculated, using atomic multiplet theory with inclusion of the cubic crystal field. A general overview of the effect of the cubic crystal field on the shape of the 3dN to 2p53dN+1 excitation spectrum is given for 14 common valencies of 3d transition-metal ions. Comparison to some high-resolution 2p x-ray-absorption spectra shows excellent agreement, which confirms the validity of the approach. Possible refinements of the theory, including lower-symmetry calculations and the inclusion of configuration interaction, are discussed. © 1990 The American Physical Society.