Freiburg 2024 – wissenschaftliches Programm
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MO: Fachverband Molekülphysik
MO 20: Theoretical Molecular Physics
MO 20.1: Vortrag
Donnerstag, 14. März 2024, 14:30–14:45, HS 3042
Dynamics of AlF-AlF: Potential energy surface and intermediate complex characterization — •Xiangyue Liu1, Weiqi Wang1, and Jesús Pérez-Ríos2,3 — 1Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany — 2Department of Physics and Astronomy, Stony Brook University, Stony Brook 11794, New York, USA — 3Institute for Advanced Computational Science, Stony Brook University, Stony Brook 11794-3800, New York, USA
Diatomic metal-fluorine molecules are crucial for cryogenic buffer gas cooling, widely used in precision spectroscopy and laser cooling. Recently, AlF has gained attention for laser cooling due to its efficient laboratory production and highly-diagonal Franck-Condon matrix. This study focuses on the undesirable formation of AlF-AlF dimer complexes. We developed an accurate machine-learning potential energy surface for the AlF-AlF complex at the coupled-cluster theory level. Based on the resulting PES, ab initio molecular dynamics simulations have been performed, revealing primary reaction mechanisms. The lifetime of the intermediate AlF-AlF complex at different temperatures has been estimated.