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

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Abstract

Scattered-wave calculations of X-ray absorption near-edge structure are presented for the K-edge of molecular chlorine. 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 relaxing it (non-MT). The SCF non-MT results approach quantitative agreement with experiment, indicating the necessity of both SCF densities and the non-NIT approach

Topics: QC
Publisher: EDITIONS PHYSIQUE
OAI identifier: oai:wrap.warwick.ac.uk:19921
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