Caption
Figure 1: Schematic representation of the sampling procedure used to calculate temperature dependent Mössbauer parameters. First, with the optimized geometry and the vibrational modes of the investigated complex, Wigner sampling is used to create an ensemble of structures at a given temperature. Then, the Mössbauer parameters, namely isomer shift (δ) and quadrupole splitting (ΔEQ), are calculated for each structure using density functional theory (DFT). Finally, the temperature dependent Mössbauer parameters are determined by averaging the given parameter over all structures in the ensemble. Furthermore, using a normal mode analysis approach, a nuclear movement with high correlation to the Mössbauer parameters is computed.
