FULL-POTENTIAL XANES CALCULATIONS FOR HCL USING SCF ELECTRON-DENSITIES

Scattered-wave calculations of X-ray absorption near-edge structure ar e presented for the K edge of molecular hydrogen chloride. The calcula tions are based on different choices of one-electron potential: using either overlapped-free-atom or self-consistent-held (SCF) molecular el ectron densities; and either making the muffin-tin (MT) approximation or using the full potential (FP). The SCF FP (non-MT) results give the best agreement with experiment, reinforcing the conclusions from earl ier results for molecular chlorine, that both a non-MT treatment and S CF densities are necessary in ab initio calculations of XANES for open , covalently bonded systems.