Jahn-Teller distortion and electronic structure of the O− center in CaF2: an MS Xα study |
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| Authors: | Jacques Weber Hans Bill |
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| Affiliation: | Department of Chemistry, University of Geneva, CH-1211 Geneva 4, Switzerland |
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| Abstract: | The O? center in CaF2 is investigated by performing multiple scattering Xα calculations on the (OF6)7? cluster. In agreement with experiment, a strong Jahn-Teller distortion of tetragonal symmetry is predicted. Finally the ground state electronic structure of the cluster is discussed. |
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| Keywords: | To whom all correspondence should be addressed. |
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