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Chemical Quantum Dynamics

Quantum signatures are of crucial importance for the dynamics of chemical systems. The cryo­genic ion facility currently under construction and the existing storage ring at Max Planck Institute for Nuclear Physics (MPIK) provide world-wide unique conditions to study molecular quantum dynamics with unsurpassed precision. The fragmentation imaging of chemical systems via VUV radiation pulses, which is of paramount importance for chemical reaction chains in the upper atmosphere and for the formation of complex proto-biomolecules in interstellar clouds, will further be explored at the novel upcoming European XFEL facility. In the Institute of Physical Chemistry (PCI) of Heidelberg University, the emerging field of molecular electronics has been pioneered by experiments on so-called oligophenothiazines. For this purpose, the inter- and intra-molecular quantum electron transfer is studied by electroanalytical and spectroscopic techniques. In order to theoretically study molecular quantum dynamics for such sys­tems with many degrees of freedom, our collaboration has developed the so called multiconfigu­ration time-dependent Hartree method. This is a fast and efficient ab initio algorithm to solve the corresponding time-dependent Schrödinger equation numerically on our excellent computational facilities.