Erlangen 2022 – scientific programme
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A: Fachverband Atomphysik
A 4: X-ray FELs (joint session MO/A)
A 4.9: Talk
Monday, March 14, 2022, 16:00–16:15, MO-H5
Simulating Molecular Diffraction Patterns using CMIdiffract — •Nidin Vadassery1,3, Sebastian Trippel1,2, and Jochen Küpper1,2,3 — 1Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Hamburg — 2Department of Physics, Universität Hamburg — 3Department of Chemistry, Universität Hamburg
The structure and time-dependent dynamics of molecules in the gas phase reveal a plethora of information about fundamental processes in nature. X-rays and electrons are typically used to image the molecular structure using diffraction techniques. In that respect, x-ray pulses provided by XFELs have the potential to study the chemical dynamics of gaseous molecules on the ultrafast time scale with sub-picometer spatial resolution. Here, we present our computational results using CMIdiffract, an in-house software package developed to compare experimental diffraction images with theory. The package incorporates various aspects of x-ray diffraction experiments, e.g., angular distributions of molecular samples.