Electronic structure of the F-centre in sodalite |
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| Authors: | AHTang Kai J-L Calais A Hassib |
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| Institution: | Quantum Chemistry Group, University of Uppsala, Box 518, S-751 20 Uppsala, Sweden;Department of Solid State Physics, University of Uppsala, Box 534, S-751 21 Uppsala, Sweden |
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| Abstract: | The electronic structure of the F-centre in sodalite has been studied by means of the multiple scattering MSXα method. The first absorption peak and the hyperfine splitting constant have been calculated and compared with corresponding experimental values. The results are satisfactory both for the absorption line and the hyperfine constant when the ionic radii are used. |
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