Molecular orbital calculation of Al and Mg Kα chemical shifts |
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| Authors: | Sei Fukushima Atsuo Iida Yohichi Gohshi Kazumi Fujima |
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| Institution: | 1. Department of Industrial Chemistry, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113 Japan;2. The Institute of Physical and Chemical Research, Hirosawa, Wako-shi, Saitama, 351 Japan |
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| Abstract: | The octahedral and tetrahedral coordination shifts of Mg and Al Kα were systematically measured using a high resolution spectrometer. To explain these shifts, we applied SCC-DV-Xα molecular orbital calculation to several cluster models. The results of the calculations agreed well with the observed shifts. The possibility of determining coordination by Mg or Al Kα shifts is confirmed after parameter survey of atomic distance. |
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