Research objectives and content
We investigate relativistic corrections applied to quantum chemical calculations of NMR and EPR parameters, and the roles played by scalar relativistic and spin-orbit (SO) interactions in them.
A practical computational tool (based on DFT and the deMon-NMR software) is realised for the spectral parameters of large systems containing heavy elements and transition metals. Gauge-including atomic orbitals are used for the nonrelativistic nuclear shielding tensor and its SO-correction. Effective one-electron SO-operators to be used with quasirelativistic effective core potentials are implemented. Work towards a relativistic all-electron scheme is initiated.
The methods will be applied to molecules and clusters containing noble gas, halogen, chalcogen and transition metal atoms. Applications to solids are investigated using periodic boundary conditions and plane wave expansions.
Training content (objective, benefit and expected impact)
Objective: Thorough acquaintance in the usage and development of modern DFT in this field. Benefit:Work in the leading group of the field, and access to its scientific cooperation network. Expected impact: Ability to independently lead fundamental and application work in close contact with experimental research.
Links with industry / industrial relevance (22)
The host group collaborates with BASF AG on the NMR chemical shifts in heavy-metal complexes in the context of catalytic processes. The proposed research is essential for success of the cooperation, as an improved treatment of spin-orbit effects is mandatory to achieve the desired computational accuracy.