Speakers
Description
We will present an overview over our theory projects that involve the modelling of molecular dynamics and the simulation of ultra-fast X-ray spectra.
In the first part we will give an overview over potential spectroscopic methods, which can be used to identify conical intersections and non-adiabatic dynamics in the excited state dynamics of molecules. We will present a theoretical study on ultra-fast X-Ray methods, which make use of ultrashort soft X-Ray laser pulses and compare the results for different probes to detect a conical intersection in pyrrole as an example molecule.
In the second part, the challenges for quantum chemistry in the modelling of excited state dynamics in solution and associated transient X-ray signals will be discussed. Interactions and hybridization with the surrounding solvent environment strongly influence both dynamics and X-ray spectra, and need to be taken into account even when a solute is examined with local X-ray probes. On the other hand, an accurate description of valence- and core-excited states might require advanced quantum chemistry calculations, which are difficult to handle for large systems.
