METHOD OF DETERMINING VALENCE ELECTRON DENSITY DISTRIBUTION BY MEM STRUCTURAL ANALYSIS

摘要

PROBLEM TO BE SOLVED: To provide a method of experimentally determining a valence electron density distribution from X-ray diffraction data by MEM structural analysis and clearing a coupling state of various materials at an atomic level.SOLUTION: A contribution by an inner shell electron of a crystal atom to X-ray diffraction data is approximated using the superposition of a contribution by an inner shell electron of an isolated crystal atom, the contribution by a valence electron is determined by subtracting the superposition from experimentally determined X-ray diffraction data, and the valence electron density distribution is determined by applying the MEM structural analysis to this.