Full-potential XANES calculations for HCl using SCF electron densities

Abstract

Scattered-wave calculations of X-ray absorption near-edge structure are presented for the K edge of molecular hydrogen chloride. The calculations are based on different choices of one-electron potential: using either overlapped-free-atom or self-consistent-field (SCF) molecular electron 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 earlier results for molecular chlorine, that both a non-MT treatment and SCF densities are necessary in ab initio calculations of XANES for open, covalently bonded systems.