Interpretation of K X-ray emission spectra and chemical bonding in oxides of Mg,Al and Si using quantitative molecular orbital theory |
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| Authors: | JA Tossell |
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| Institution: | Department of Earth and Planetary Sciences Massachusetts Institute of Technology, Cambridge, Maas. 02140 U.S.A. |
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| Abstract: | Quantitative molecular orbital calculations are reported for Mg, Al and Si in tetrahedral and octahedral coordination with oxygen. These calculations are employed to assign and interpret the MEα, MEβ and OKα X-ray emission spectra of the corresponding oxides. The interpretation of the MKβ spectrum reproduces the observed trends in main peak and satellite energies with variation of metal, ligand and geometry. The splitting of the main Kβ peak, observed in many oxides, is found to be a result of interaction between adjacent metal atoms. The calculations also reproduce the observed trends in OKα spectra. The electronic structures of the various oxides are discussed briefly. |
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