[Wien] calculation of binding energy

[Vicki Keast]

Dear fellow Wien2k users,

I am trying to compare experimental (XPS) binding energies to 
calculations for  S atoms in different Ni sulfides with different 
structures and co-ordination.

The core state energies calculated by Wien are quite different from 
experiment and FEFF8 calculations. I assume this is because the zero in 
the Wien calculations is the average Coulomb potential not the the 
vacuum level. We are also seeing that the trends in the core level 
energies are different for Wien than experiment and FEFF.

Does anyone have any advice on how to go about comparing calculated and 
experimental binding energies and also on how reliable we might expect 
them to be?

Thanks and best wishes to you all,

Regards
Vicki

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Dr. Vicki J. Keast
Australian Key Centre for Microscopy and Microanalysis
Madsen Building F09
University of Sydney
Sydney NSW 2006
Ph: + 61 2 9351 4523
Fax: + 61 2 9351 7682
email: v.keast at emu.usyd.edu.au

For correspondence regarding the Australian Microscopy and
Microanalysis Society, please reply to amms.secretary at emu.usyd.edu.au
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