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Jahn-Teller distortion and electronic structure of the O- center in CaF2: an MS Xα study

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Published in Chemical Physics Letters. 1977, vol. 52, no. 3, p. 562-566
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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Research groups Groupe Weber
Groupe Bill
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WEBER, Jacques, BILL, Hans. Jahn-Teller distortion and electronic structure of the O- center in CaF2: an MS Xα study. In: Chemical Physics Letters, 1977, vol. 52, n° 3, p. 562-566. https://archive-ouverte.unige.ch/unige:3145

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Deposited on : 2009-09-21

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