[Ifeffit] Independence of scattering paths? (van der Veen Renske)
Frommer Jakob
jakob.frommer at env.ethz.ch
Tue Sep 30 00:24:45 CDT 2008
Hi Renske,
I am not sure whether I fully understand your question but here is my *two-cent-explanation*: FEFF's first step is to calculate the potentials - since it is a real space code based on the muffin-tin approximation the surrounding of an atom determines the actual scattering potential (even if you are not doing a self-consistent calculation). Since the potentials in turn determine the backscattering amplitudes and phase shifts, placing an additional atom randomly in a structure is certainly not a good idea. A possible work-around may be to find a *similar* (but known) structure with oxygen ligands and combine these two calculations in artemis (for multiple scattering however the geometry can matter a lot). If your solvent contains oxygen already you may (at least as a first approximation and for single scattering) just duplicate that path in artemis.
Regards
Jakob
___________________________________________________
Jakob Frommer
Soil Chemistry Group
Institute of Biogeochemistry and Pollutant Dynamics,
ETH Zürich
Universitätstrasse 16,
CHN F19
CH - 8092 Zürich
Tel: +41 44 632 87 58
Fax: +41 44 633 11 18
web: http://www.ibp.ethz.ch/research/soilchemistry
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