Verification of the FEFF simulations to K-edge XANES spectra of the third row elements.

Availability of the FEFF simulations to K-edge x-ray absorption near-edge structure (XANES) spectra of the third row elements has been investigated. The FEFF simulations reproduce the spectra from simple substances (Al, Mg, Si, P and S) well, but do not always reproduce those from chemical compounds containing the third row elements. The FEFF simulation has a tendency to underestimate the white line intensity of the XANES spectra in these compounds. This situation is much improved by the Z+1 approach, in which the central atom is replaced by an atom with the atomic number larger by one.