Extensive reference set and refined computational protocol for calculations of <sup>57</sup>Fe Mössbauer parameters
Golokesh Santra, Frank Neese, Dimitrios A. Pantazis
Abstract
25-30% exact exchange offer the best accuracy for isomer shifts. The work establishes a refined general protocol of wide applicability that achieves good performance for the prediction of isomer shifts in a wider variety of systems than before, but the limitations of DFT for quadrupole splittings are also highlighted. Finally, comparison of calculated values with high-temperature experimental results shows that the use of an empirical correction factor is required to account for the second-order Doppler shift and to achieve the same quality of correlation as with the low-temperature data.
Topics & Concepts
Scalar (mathematics)Mössbauer spectroscopySet (abstract data type)Basis setQuantum chemicalProtocol (science)Basis (linear algebra)Computational chemistryChemistryTheoretical physicsPhysicsMathematicsComputer scienceMoleculeQuantum mechanicsCrystallographyGeometryDensity functional theoryMedicineAlternative medicinePathologyProgramming languageMagnetism in coordination complexesCrystallography and Radiation PhenomenaAdvanced Chemical Physics Studies