Fig. 3: Vibrational modes and potential energy surface for a ReO6 cluster.
From: Dynamic Jahn-Teller effect in the strong spin-orbit coupling regime
Definition of displacement modes: (a) isotropic mode Qiso = (1, 1, 1), (b) \({{{{\boldsymbol{Q}}}}}_{{{{\boldsymbol{3}}}}}=(-\frac{1}{2}, -\frac{1}{2},1)\) and (c) Q2 = (− 1, 1, 0). d A Mexican-hat potential with an infinite line degeneracy. e The PES was obtained using quantum chemistry calculations. Superimposed on top is the numerically calculated probability density ∣Ψ∣2 of the ground-state wave function Ψ(E = E0) with a cut-off at 20 % of the maximum value. f A cross-section of the PES for Q2 = 0. g A probability distribution of ΔJT calculated from P(ΔJT) = ∫ ΔJT(Qi)∣Ψ(Qi)∣2dQi.
