Atomic cluster calculation of the X-ray near-edge absorption of copper

The finite difference method for near-edge structure is used to calculate X-ray absorption near-edge structure (XANES) spectra. We extend the range of calculation for copper above the K-shell threshold and compare the results with recent experimental data in the X-ray absorption fine structure (XAFS) region. Qualitatively the calculation predicts the location of the peaks but fails to accurately describe relative amplitudes.