Abstract
X-ray-absorption near edge structure (XANES) poses many theoretical challenges and a general quantitative theory remains elusive. We have studied structural contributions to XANES based on high-order multiple-scattering (MS) calculations, including X-ray polarization. Ab initio MS calculations of XANES are presented using a code FEFF6X, that includes estimates of the amplitude reduction factor S 0 2. White-lines and continuum shape resonances in XANES are described quantitatively. We have observed that the atomic background absorption contains oscillatory structure which can play an important role in XANES. Calculations and measurements confirm the existence of AXAFS and show that it can dominate contributions such as multi-electron excitations.
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