SAMOP 2023 – wissenschaftliches Programm
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MO: Fachverband Molekülphysik
MO 13: Poster II
MO 13.11: Poster
Mittwoch, 8. März 2023, 16:30–19:00, Empore Lichthof
Learning potential energy surfaces for collisions of H2+ molecules and rare gas atoms — •Karl P. Horn1, Luis Itza Vazquez-Salazar2, Christiane P. Koch1, and Markus Meuwly2 — 1Theoretische Physik, Freie Universität Berlin, Germany — 2Department of Chemistry, Universität Basel, Switzerland
The latest developments in experimental techniques and coupled channel calculations have lead to measurements and theoretical simulations of ever increasing accuracy, such as in the case of Helium/Neon and H2 cold collisions. The utilisation of methods such as multi-reference configuration interaction (MRCI) and full configuration interaction (FCI) ab-initio calculations has already resulted in potential energy surfaces(PESs) of very high quality [1]. Whilst experiment and theory already show good agreement using these existing potentials, high resolution measurements unlock the enticing possibility of exploiting experimental data for the purpose of improving existing PESs. In this work, we employ a closed loop parameter optimisation in order to morph [2] He-H2+ PESs determined at several levels of theory, including second order Moller Plesset, MRCI and FCI by minimising the difference between collision cross sections from quantum wavepacket simulations and experiment. This yields a collection of PESs all consistent with experimental observables within certain error bounds and provides insight into which regions of the PES are sampled and which require further probing by new experiments.
[1] Phys. Chem. Chem. Phys., 21, 24976-24983, 2019
[2] J. Chem. Phys., 110, 8338, 1999