6. Conclusion
We have presented the Multiple Scattering Theory applied to the calculation of X-ray absorption spectra. We have specially outlined that in this technique the contributions from the potential and from the structure could be separated. The essence of the theory resides in solving equations of continuity that have a compact expression in the case of “muffin-tin” potentials. The construction of the potential has been developed with some emphasis concerning the exchange and correlation potential of common use for X-ray absorption calculations. The application of the Multiple Scattering Theory has been exemplified on a series of K edges for divalent vanadium, iron and copper in solution. The influence of various parameters has been illustrated: formulations of the final state, influence of the bond distance, resonance of the phase shifts and local symmetry around the absorbing atom. A more complicated case has also been illustrated where the influence of spin conversion and coordination sphere contraction at iron K edges could be separated through calculations in the MST framework.
The MST is still a very active field and many theoretical developments took place during the last seven years around Rino Natoli (X-ray Natural Circular Dichroism), John Rehr (the various FEFF codes), Dave Foulis (non “muffin-tin” code), Adriano Filipponi and Andrea di Cicco (coupling Molecular Dynamics and XANES calculations), Yves Joly (comparative approach of MST and Finite Differences Method), Christian Brouder (semi-relativistic approach) or Hubert Ebert (XMCD at K and L II–III edges).
Keywords
- Self Consistent Field
- Atomic Sphere
- Spin Conversion
- Multiple Scatter Theory
- Final State Wave Function
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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Sainctavit, P., Cabaret, D., Briois, V. (2006). Multiple Scattering Theory Applied to X-Ray Absorption Near-Edge Structure. In: Hippert, F., Geissler, E., Hodeau, J.L., Lelièvre-Berna, E., Regnard, JR. (eds) Neutron and X-ray Spectroscopy. Springer, Dordrecht. https://doi.org/10.1007/1-4020-3337-0_2
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