Abstract
Radiationless transition rates were predicted ab initio in K 2NaScF 6:Cr 3+ and K 2NaGaF 6:Cr 3+. Embedded cluster calculations provided adiabatic potential energy functions of a 1g, e g and t 2g nearest-neighbor fluorine displacements in both ground ( 4 A 2g.) and excited ( 4 T 2g.) states. Transition rates were calculated from normalized lineshape functions G (Ω) derived by evaluating vibrational overlap integrals for an arbitrary combination of linear, quadratic and anharmonic coupling. Predicted transition rates, which are lower than experimental values, were not improved by including anharmonicity.
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