Final State Projection Method in Charge-Transfer Multiplet Calculations: An analysis of Ti L-edge Absorption Spectra

摘要

A projection method to determine the final state configuration character of all peaks in a charge transfer multiplet calculation of a 2p X-ray absorption spectrum is presented using a d⁰ system as an example. The projection method is used to identify the most important influences on spectral shape and to map out the configuration weights. The spectral shape of a 2p X-ray absorption or L2,3-edge spectrum is largely determined by the ratio of the 2p core-hole interactions relative to the 2p3d atomic multiplet interaction. This leads to a non-trivial spectral assignment, which makes a detailed theoretical description of experimental spectra valuable for the analysis of bonding.