Personally, I'd like to see more data with clear MEE to play with, and would like to model these better than with an ad hoc arc-tanget. I'd also like to see a real case where including MEE transitions gave different structural results than an analysis that did not include them. Any takers?
I've chosen three real
chemical problems from our work where multielectron excitations had to be
taken into account in order to obtain structural information. I'm sending
you original data together with our articles:
- cetyl-trimethylammonium
bromide (CTAB) adsorbed on carbon black with very weak structural signal
(Br_CTAB.nor, Br-O bond). Spectrum of aqueous solution of KBr (Br_sol.nor)
helped to separate atomic and structural features.
Article: Kodre, A., Padeznik
Gomilsek, J., Arcon,
- iodine in electrolyte,
again weak EXAFS signal (I_MPE.mue, I-I bond). Due to simplicity of EXAFS
signal we used shorter k-range to avoid distortion from MPE.
Article: Padeznik Gomilsek,
J., Arcon,
- CeO2 thin films annealed
in air (Ce_air.mue) or Ar (Ce_Ar.mue). I’m sending a spectrum of CeO2 powder
as well (CeO2.mue). As in some other lanthanides, MPE signal is very strong
and affects structural analysis even in case of CeO2 powder. We subtracted
(valence dependent) MPE estimate prior to EXAFS analysis. In this case MPE
resonances are more important than arc-tanget.
Article: Padeznik Gomilsek,
J., Kodre, A., Bukovec, N., Kozjek-Skofic,
I. Atomic effects in EXAFS structural analysis of mixed Ce oxide thin films.
Acta chim. slov., 2004, 51, 23-32. Available online:
http://acta.chem-soc.si/issues.html