Hi Eckhard, You are right that the curves change because of quantum interference due to scattering of the photoelectron with it's neighbors. Also the edge can shift because you are performing an expansion of the system which will change the potentials, DOS, and fermi level. Cheers, Josh Kas On Mon, 23 Jun 2008, ifeffit-request@millenia.cars.aps.anl.gov wrote:

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Today's Topics:

1. RMULTIPLIER-Card (s440697@stud.uni-goettingen.de)

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Message: 1 Date: Mon, 23 Jun 2008 16:33:50 +0200 (CEST) From: s440697@stud.uni-goettingen.de Subject: [Ifeffit] RMULTIPLIER-Card To: ifeffit@millenia.cars.aps.anl.gov Message-ID: <53054.134.76.41.165.1214231630.squirrel@webmail.stud.uni-goettingen.de>

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Hi, I have a question concerning the RMULTIPLIER-Card in XANES-Calculations. I made some calculations with different rmult values (1.00, 1.01, 1.05, 1.10) and found a shift of the absorption-edge or rather the slope of the peak. I attached the diagram of this calculation (Sulfur-K-edge of gypsum).

My question is, what could be a physical reason for this behaviour? With this Parameter one change the interatomic disctances. Hence the interference phenomena and the curve progression should be change, too. Is this right?

Thanks for your help.

Have a nice day, Eckhard

PS: the same behaviour occurs in a inverse sense for rmult < 1

--------------------------------- Eckhard Bosman e.bosman@stud.uni-goettingen.de +49 (0)551-39-14441 Raum: E0.104 Institut f?r R?ntgenphysik Friedrich-Hund-Platz 1 37077 G?ttingen Germany