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

S.I Bokarev,O Kühn,S.G Aziz,R Hilal,E.A Vinogradov,A.V Naumov,M.G Gladush,K.R Karimullin

doi:10.1051/epjconf/201713202004

S.I Bokarev, O Kühn + Show 6 more

Open Access

https://doi.org/10.1051/epjconf/201713202004

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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.

Highlights

Tracing atomic and molecular levels in the course of various physical and chemical processes, X-ray spectroscopy is one of the most powerful tools to access structure and properties of matter in different states of aggregation
X-ray spectroscopic techniques probe the local electronic structure of a particular atom in its environment. This is in contrast to UV/vis spectroscopy, where transitions generally occur between delocalized molecular orbitals
A special focus is put on the L-edge photonin/photon-out and photon-in/electron-out processes, i.e. X-ray absorption, resonant inelastic scattering, partial fluorescence yield, and photoelectron spectroscopy treated on the same theoretical footing [2,3]

Summary

Introduction

Tracing atomic and molecular levels in the course of various physical and chemical processes, X-ray spectroscopy is one of the most powerful tools to access structure and properties of matter in different states of aggregation. X-ray spectroscopic techniques probe the local electronic structure of a particular atom in its environment.

Results

Conclusion