Quantum-chemical studies of electron transfer and spectroscopy of mixed-valence systems

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The successfully validated approaches of the first funding period for a deeper understanding of electron transfer and spectroscopy (UV/vis/NIR, IR, EPR, Mössbauer, IMN) of mixed-valence systems shall be extended and applied to more complex systems and questions. Among the methodological extensions, improved electronic-structure methods (gas-phase benchmarks) and solvent models, inclusion of vibronic effects, non-collinear calculations on spin-coupled systems, extended methods for the manipulation of effective-spin Hamiltonians, improved analyses of EPR spectra, and MD simulations will be important. Applications will be extended in the areas of molecular electronics and molecular magnetism, bioinorganic chemistry and catalysis. Conformational effects on electron transfer and spectroscopy will still play an important role.