Quantum-mechanical model 1

An NQR-modeling approach which has been developed for solids will be extended towards different motional scenarios to account for rotational, translational and internal dynamics as well as exchange processes. Existing numerical tools will be used for initial simulations but the software will be continuously developed to account for the complex relaxation scenario. Optimisation is likely to be required as the computational complexity increases significantly for high spin (9/2) nuclei. Where necessary, the quantum-mechanical models will be combined with molecular dynamics simulations.