X-ray absorption spectroscopy is a powerful probe of local electronic and nuclear structure, providing insights into chemical processes. The theoretical prediction and interpretation of metal L-edge X-ray absorption spectra is complicated by both relativistic effects, including spin-orbit coupling, and by the multiconfigurational nature of the states involved. This talk details a class of relativistic multireference methods, which include the spin-orbit coupling in a variational manner, for the accurate description of the core-electron excited states of the X-ray spectrum. Benchmark calculations are presented for a series of transition metal complexes, with results showing key features of the spectrum being reproduced, including ligand to metal charge transfer and shake-up excitations.

Relativistic multireference methods for computing L-edge X-ray absorption spectra

ACS Spring 2022

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