Soft X-ray spectroscopy of transition metal compounds: a theoretical perspective

¹ Institute of Physics, University of Rostock, 8059 Rostock, Germany
² Chemistry Department, Faculty of Science, 21589 Jeddah, Saudi Arabia

^* Corresponding author: sergey.bokarev@uni-rostock.de

Published online: 13 December 2016

Abstract

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 report on the development of an efficient and versatile theoretical methodology for the treatment of soft X-ray spectra of transition metal compounds based on the multi-configurational self-consistent field electronic structure theory. 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, and photoelectron spectroscopy, all treated on the same theoretical footing. The investigated systems range from small prototypical coordination compounds and catalysts to aggregates of biomolecules.