Estimation of ligand-field parameters from Mössbauer spectra

Abstract

Computer programmes are described for the calculation of the temperature-dependence of the Mössbauer quadrupole splitting of complexes containing octahedral and tetrahedral high-spin Fe2+ and octahedral low-spin FeIII. The derivation of ligand-field parameters from experimental data is critically considered, and contributions from the crystal lattice and covalency are also discussed. An iterative method for fitting trial models to experimental data is described and tested, and can be generally applied to the minimisation of any matrix solution.