XANES again

[Norbert Weiher <weiher@tech.chem.ethz.ch>]

Hi again,

John - first of all thanks for the fast response to my question. As always, 
questions arise with time when you're doing something... So here come the 
next ones:

1) Are there any "general" suggestions which might be useful (let's stick to 
that Fe(OH3)-O-Fe(OH)2-O-Fe(OH)3 example again)? I found the hints in the 
manual concerning the SCF and FMS card - but what, e.g. should one insert for 
the SCF radius of the outer Fe atoms? Has FEFF problems in handling the fact 
that the atom distribution around the outer atoms is so asymmetric?

2) Concerning the equivalency of the O and H atoms:
Should one do a distinct potential index for the different oxygen atoms or can 
FEFF handle the bridging and endstanding O atoms in one potential index?

3) Concerning the stochiometry which can be given in the potential section:
For solids, index 0 should get 0.01 as stochiometry, the rest as defined by 
the solid itself. For molecules, I just enter the stochiometry from the 
sample (e.g. SF6 = 1 for S and 6 for F)? Does the stochiometry affect 
something else than just the calculation of Ef?

Again thanks for helping me with these ones ;)

Wish you a good start for the week.

Regards,

Norbert
-- 
Dr. rer. nat. Norbert Weiher (norbertweiher@yahoo.de)
Laboratory for Technical Chemistry - ETH Hönggerberg
HCI E 117 - 8093 Zürich - Phone: +41 1 63 3 48 32