X-ray-absorption and -emission spectra of aK2PdCl6crystal studied by the self-consistent-charge extended Hückel method

Molecular-orbital calculations are performed for an octahedral complex (${\mathrm{PdCl}}_6$ ${)}^{2\mathrm{-}}$ with a self-consistent-charge extended Hückel method and used to analyze experimental x-ray-absorption and -emission spectra for ${\mathrm{K}}_2$ ${\mathrm{PdCl}}_6$ crystals. Our calculations are entirely based on first principles in the sense that empirical atomic data are not used. The observed features for the x-ray-absorption and -emission spectra are shown to be generally accounted for by our calculations.