The main objective of the present project is the quantum mechanical assignment and interpretation of computed overtone spectra for small polyatomic molecules like C2H2, CS2, CH4, H2O and HCN. A second part of the project concerns the correspondence between quantum mechanical IVR and phase space diffusion.
The approach will consist in the relation of the features of wavepacket propagation and the band structures of spectra. Localisation of the quantum probability will be studied in quantum phase space. This approach will be complemented by semiclassical and classical mechanical techniques.
A more speculative part of the project includes a generalisation of the concepts of nonlinear dynamics, like KAM tori, cantori, manifolds and periodic orbits, to the quantum domain using causal quantum mechanical theories like the de Broglie-Bohm approach and modifications of it with the aim to apply it to the IVR problem.