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

Abstract

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).