X-ray absorption spectroscopy is a powerful probe of local electronic and nuclear structure, providing insights into bonding and chemical processes. <br/>The theoretical prediction and interpretation of metal L- and M-edge X-ray absorption spectra is complicated by both the highly multiconfigurational nature of the states involved and by significant relativistic effects, including spin-orbit coupling.<br/>This talk presents novel relativistic multireference methods, developed for the accurate description of X-ray absorption spectra, that include spin-orbit coupling in a variational manner. <br/>Benchmark calculations are presented for a series of metal complexes, including late-row elements, with results showing key features of the absorption spectrum being reproduced, including ligand to metal charge transfer and shake-up/down phenomena.

Relativistic multireference methods for the computation of L- and M-edge X-ray absorption spectra

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ACS Fall 2022

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