Non-Born-Oppenheimer femtosecond dynamics in radiation and photochemistry

by Prof. Robin Santra (Deutsches Elektronen-Synchrotron DESY and Universität Hamburg)

Tuesday 4 Apr 2023, 13:00 → 14:00 Europe/Berlin

XHQ/E1.173 (EuXFEL Schenefeld)

In thermally activated chemistry, the Born-Oppenheimer approximation represents a central concept, as the assumption of chemical dynamics on a single potential energy surface is typically well justified for the electronic ground state. Excited electronic states normally remain unpopulated at room temperature. The situation is fundamentally different for chemical dynamics triggered by light, at photon energies of several electronvolts or higher, where excited potential energy surfaces play a key role, and the breakdown of the Born-Oppenheimer approximation is a pervasive phenomenon. In my presentation, I will provide a brief introduction to theoretical and computational strategies for overcoming the limitations of the Born-Oppenheimer approximation. Afterwards, I will discuss relevant calculations carried out in close connection with femtosecond-resolved experimental investigations at x-ray free-electron lasers. Particularly, I will present recent results on water and on photoactive yellow protein.

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https://xfel.zoom.us/j/98608915168?pwd=bUMwaUVCdUozd0dZQS94QTFKOWVFdz09

Meeting ID: 986 0891 5168
Passcode: 558060