Quadratic Jahn-Teller coupling in octahedral systems

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Abstract
In this paper Jahn-Teller vibronic coupling calculations are presented for the general case [Γ8g × eg ] in Oh * symmetry. The hamiltonian employed is complete up to terms quadratic in vibrational coordinates qθ and qε which span the ν2(eg ) mode of MF6 systems. Calculational details are discussed. It is concluded that, in agreement with previously reported spectroscopic data for ReF6 and IrF6, quadratic terms in the vibronic interaction are essential (both qualitatively and quantitatively) to the complete understanding of intra-state vibronic coupling in transition metal hexafluorides.

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