Publisher： Edp Sciences
E-ISSN： 2100-014x|132|issue|02004-02004
ISSN： 2100-014x
Source： EPJ Web of Conference, Vol.132, Iss.issue, 2016-12, pp. : 02004-02004
Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.
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.
Related content
Access to resources
Recommend
Access to resources
Wavefront measurements in the soft X-ray range
By Le Pape S. Zeitoun Ph. Idir M. Dhez P. Ros D. Carillon A. Roca J. J. François M.
EPJ Applied Physics (The), Vol. 20, Iss. 3, 2002-11 ,pp. :
Scale transition models and X-ray stress analysis
By François M.
Revue de Métallurgie, Vol. 100, Iss. 12, 2010-03 ,pp. :