2px-ray absorption of 3dtransition-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.