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MO: Fachverband Molekülphysik

MO 5: X-Ray and XUV Spectroscopy (joint session MO/A)

MO 5.1: Hauptvortrag

Montag, 5. März 2018, 14:00–14:30, PA 2.150

Theoretical soft X-ray spectroscopy of transition metal compounds: A multi-reference wave function approach — •Sergey I. Bokarev — Institut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059, Rostock

To date, X-ray spectroscopy has become a routine tool that can reveal highly local and element-specific information on the electronic structure of atoms in complex environments. Here, we aim at the development of an efficient and versatile theoretical methodology for the treatment of soft X-ray spectra of transition metal compounds mainly based on the multi-configurational self-consistent field electronic structure theory combined with a perturbative LS-coupling scheme for spin-orbit coupling. A special focus is put on the L-edge photon-in/photon-out and photon-in/electron-out processes, i.e. X-ray absorption, resonant inelastic scattering, partial fluorescence yield, photoelectron and Auger spectroscopy treated on the same theoretical footing. We address the application of the X-ray metal L-edge and ligand K-edge as well as XUV spectroscopy to unraveling electronic structure and nature of chemical bonds, oxidation and spin-states, the interplay of radiative and non-radiative decay channels, fingerprints of nuclear dynamics and non-adiabatic transitions as well as ultrafast electron dynamics triggered by X-ray light. The investigated systems range from the small prototypical coordination compounds and catalysts to the aggregates of biomolecules.