Jahn-Teller distortion and electronic structure of the O- center in CaF2: an MS Xα study
作者： Jacques Weber , Hans Bill
DOI: 10.1016/0009-2614(77)80510-1
关键词: Tetragonal crystal system 、 Cluster (physics) 、 Distortion 、 Atomic physics 、 Symmetry (physics) 、 Scattering 、 Ground state 、 Jahn–Teller effect 、 Chemistry 、 Electronic structure
摘要: 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 predicted. Finally ground state electronic structure cluster discussed.
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