THE REMOVAL OF THE MUFFIN-TIN APPROXIMATION AND USE OF SELF-CONSISTENT-FIELD ELECTRON-DENSITIES FOR CALCULATING THE K-EDGE X-RAY-ABSORPTIONNEAR-EDGE STRUCTURE OF CHLORINE

Scattered-wave calculations of X-ray absorption near-edge structure ar e presented for the K-edge of molecular chlorine. The calculations are based on different choices of one-electron potential: using either ov erlapped-free-atom or self-consistent-field (SCF) molecular electron d ensities; and either making the muffin-tin (MT) approximation or relax ing it (non-MT). The SCF non-MT results approach quantitative agreemen t with experiment, indicating the necessity of both SCF densities and the non-NIT approach.