Re: [Ifeffit] EXAFS simulations - peak too high
Dear Anatoly. Yes, I know that paper. In order to expand that study from pure gold to bimetallic clusters I want to be sure and repeat the results that this group found. Thanks for mentioning it. Dear Scott, That was the answer I was looking for. I believe the paths are reinforcing each other. This is now obvious from the Im chi(R). Thanks for the presentation of yours. Now one question remains: Do I discard/disregard this site from my calculations (in the averaging process) or not? Thanks. Lisa
Hi Lisa,
On Feb 3, 2014, at 4:24 PM, Lisa Bovenkamp
Dear Scott, That was the answer I was looking for. I believe the paths are reinforcing each other. This is now obvious from the Im chi(R). Thanks for the presentation of yours.
Now one question remains: Do I discard/disregard this site from my calculations (in the averaging process) or not?
No; the calculation is telling you must include it, because it is particularly important! Presumably your "averaging process" involves a weighted average of chi(k), or maybe chi(R) (it doesn't matter which). It is invalid to average the magnitudes of chi(R). --Scott Calvin Sarah Lawrence College
participants (2)
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Lisa Bovenkamp -
Scott Calvin