The central field of research of the group "Molecular Magnetism" are single- and oligonuclear complexes of the 3d, 4d, 5d transition metals, the 4f (lanthanides) and 5f (actinide) elements. We focus on the application of ab-initio wave function-based quantum chemical methods for the computation, ligand field analysis, interpretation and prediction of the spectroscopic and magnetic properties of open-shell systems. The aim of our studies is to increase the magnetic anisotropy - the predominantly uniaxial magnetic moments - from the one side and from the other side to decouple the magnetic moments of the single spin centers from each other. Our calculations and analyzes focus on concrete systems in close cooperation with internal and external synthetic and spectroscopic working groups.
- Ab initio wave function based methods for computing the electronic structure of well-defined dn and fn configured open-shell complexes.
- Ligand field theory for single and binuclear complexes based on ab initio procedure (AILFT) - application and further development.
- Correlations between the electronic and geometric structure and the magnetic and spectroscopic properties as predictive tools.
- Coupling between nuclei and electrons - Jahn-Teller and Pseudo-Jahn Teller coupling effects and their influence on the structure, magnetic and spectroscopic properties.
- In the context of the ORCA Program Developer Group (F.Neese, F.Wennmohs): Suggestions for the improvement and further development of multireference correlation methods for the description and prediction of the magnetic and spectroscopic properties of complexes of transition metals, lanthanides and actinides.