[Ifeffit] Ifeffit Digest, Vol 64, Issue 12

[joshua jason kas]

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 at millenia.cars.aps.anl.gov wrote:

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>   1. RMULTIPLIER-Card (s440697 at stud.uni-goettingen.de)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 23 Jun 2008 16:33:50 +0200 (CEST)
> From: s440697 at stud.uni-goettingen.de
> Subject: [Ifeffit] RMULTIPLIER-Card
> To: ifeffit at millenia.cars.aps.anl.gov
> Message-ID:
> 	<53054.134.76.41.165.1214231630.squirrel at webmail.stud.uni-goettingen.de>
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> Content-Type: text/plain; charset="iso-8859-1"
>
> 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 at 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
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> End of Ifeffit Digest, Vol 64, Issue 12
> ***************************************
>