X-ray absorption near edge structure (XANES) for KCl

The cluster calculations of K and L 2,3 edge XANES of K and Cl in KCl within the multiple scattering theory formalism using nonlocal HF potentials with abd without consideration of core hole field were performed. For K spectra the influence of the core hole potential is rather weak and the results a...

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Bibliographic Details
Published in:Solid state communications 1982-01, Vol.44 (10), p.1401-1407
Main Authors: Vedrinskii, R.V., Bugaev, L.A., Gegusin, I.I., Kraizman, V.L., Novakovich, A.A., Prosandeev, S.A., Ruus, R.E., Maiste, A.A., Elango, M.A.
Format: Article
Language:English
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Summary:The cluster calculations of K and L 2,3 edge XANES of K and Cl in KCl within the multiple scattering theory formalism using nonlocal HF potentials with abd without consideration of core hole field were performed. For K spectra the influence of the core hole potential is rather weak and the results are similar to those obtained with Xα potentials. For L 2,3 spectra, particularly for that of K +, core hole field leads to a radical redistribution of oscillator strength caused mainly by the spatial rearrangement of d like states. Calculated XANES curves show good over-all agreement with the experimental spectra (the L 2,3 absorption of K + in KCl was measured using the synchrotron radiation of the USSR Academy of Sciences storage ring VEPP-2M in Novosibirsk).
ISSN:0038-1098
1879-2766
DOI:10.1016/0038-1098(82)90019-9