Mainz 2026 – wissenschaftliches Programm
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MO: Fachverband Molekülphysik
MO 30: Poster – Molecular Spectroscopy
MO 30.17: Poster
Donnerstag, 5. März 2026, 17:00–19:00, Philo 1. OG
Simulations of the dissociation of CH+, NH+, and OH+ — •Filipp Junker1, Simon Reinwardt1, Anastasia Andreeva1, Pierre-Michel Hillenbrand2, Jörn Seltmann3, Julius Schwarz1, Ticia Buhr3, Alexander Perry-Sassmannhausen4, Alfred Müller4, Stefan Schippers4,5, Florian Trinter6, and Michael Martins1 — 1Institut für Experimentalphysik, Universität Hamburg — 2GSI Helmholtzzentrum für Schwerionenforschung GmbH, Darmstadt — 3Deutsches Elektronen-Synchrotron DESY, Hamburg — 4I. Physikalisches Institut, Justus-Liebig-Universität, Gießen — 5Helmholtz Forschungsakademie Hessen für FAIR (HFHF), GSI Helmholtzzentrum für Schwerionenforschung GmbH, Darmstadt — 6Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin
Molecular ions are able to heavily influence chemical reactions due to their high reactivity, thus it is crucial to learn about their electronic properties in order to understand the reaction dynamics. In a first step to achieve this, the objective is to investigate several ionic molecular systems, namely CH+, NH+, and OH+, by performing multi-configurational self-consistent field (MCSCF) calculations. The kinetic energy release (KER) of the dissociating molecules is calculated by classical propagation on the potential energy curves for the various core-excited states and a Monte-Carlo simulation of the Auger-Meitner decay in order to gain insights about the ultrafast dissociation dynamics. This has been shown in a previous work for HF+ as a model system. These results will be compared to experimental data recorded at Photon-Ion endstation at PETRA III (PIPE).
Keywords: reaction dynamics; simulation; electronic structure; ultrafast dissociation; molecular ions