Jahn-Teller distortion and electronic structure of the O<sup>-</sup> center in CaF<sub>2</sub>: an MS Xα study

Weber, Jacques; Bill, Hans

doi:10.1016/0009-2614(77)80510-1

Scientific article

English

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

ContributorsWeber, Jacques; Bill, Hans

Published inChemical physics letters, vol. 52, no. 3, p. 562-566

Publication date1977

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.

Affiliation entities

Faculté des sciences / Section de chimie et biochimie / Département de chimie physique

Research groups

Citation (ISO format)

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. doi: 10.1016/0009-2614(77)80510-1

Article (Published version)

Identifiers

PID : unige:3145
DOI : 10.1016/0009-2614(77)80510-1

Journal ISSN0009-2614

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

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.

Technical informations

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

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.