ChemInform Abstract: Molecular Interpretation of EPR Parameters — Computational Spectroscopy Approaches

What is it about?

DFT and post HF computation machinery used for calculation of EPR parameters have been surveyed. The role of electron correlation, relativity treatment, spin polarization and contamination, basis set customization has been outlined and illustrated using recent literature data. Various aspects of molecular interpretation of spin Hamiltonian parameters regarding the structural, dynamical, and environmental effects have been covered and illustrated using selected examples. It is presumed that such non-technical précis of current theoretical framework of the computational EPR spectroscopy may be useful for broader audience to follow the case studies, and may serve also as a practical guide of the present state of the art in this rapidly developing field.

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