Rostock 2019 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 18: Posters 2: Time Resolved Spectroscopy

MO 18.18: Poster

Mittwoch, 13. März 2019, 16:15–18:15, S Foyer LLM

Theoretical interpretation of angular-resolved photoelectron pump-probe spectroscopy — •Andy Kaiser, Sergey Bokarev, and Oliver Kühn — Institute of Physics, Rostock, Germany

Photoelectron spectroscopy is a powerful probe of the electronic structure of atoms and molecules. Orbital structure, energy levels and non-adiabatic dynamics can be analyzed within pump-probe experiments. Varying the time delay between the pulses gives information about wave packet dynamics and potential energy surfaces. This knowledge allows to optimize chemical processes and learn about spin crossover phenomena. In this work randomly oriented transition metal complexes were studied theoretically in the solution phase. First, molecules are preselected by a short pump-pulse. After a short time delay, which lies in fs range such that translational and rotational degrees of freedom can be considered as frozen, the sample interacts with the probe pulse, ejecting a photoelectron, which is then resolved angularly giving information about the electronic structure. The working expression in this simulation is the photoelectron matrix element formulated in the Dyson orbital formalism and the outgoing photoelectron described by Coulomb waves. To obtain accurate energies of both, the system and the photoelectron, optimally-tuned, range-separated density functionals were used within TDDFT.