SAMOP 2023 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 18: Cluster and Experimental Techniques (joint session MO/A)

MO 18.2: Vortrag

Donnerstag, 9. März 2023, 14:45–15:00, F142

OH+He as simple example to illustrate fundamental concepts of intermolecular interactions. — •Nima-Noah Nahvi, David Müller, and Otto Dopfer — Institut für Optik und Atomare Physik, Technische Universität Berlin, Hardenbergstr. 36, 10623 Berlin, Germany

The OH+He dimer is a simple cluster for which many concepts of intermolecular interactions can be demonstrated. Nowadays, OH+He can be understood quite well, which makes it an interesting and encompassing example for educational purposes.

OH+Hen (n ≤ 6) clusters are grown inside a cryogenic 22-pole ion trap and detected using a reflectron mass spectrometer. The resulting mass spectra are explained with cluster structures determined by CCSD(T) calculations using CFOUR. We investigate and explain certain features of OH+Hen to illustrate concepts like solvation shells, potential energy functions, binding energies and vibrational frequencies, charge- and dipole-induced interactions, dispersion contribution, complete basis set limits and BSSE corrections. The results will be compared to those of H2O+Hen and H3O+Hen [1] to establish the effect of the number of protons on the interaction potential and cluster growth.

[1] Müller and Dopfer, Phys. Chem. Chem. Phys., 2022, 24, 11222-11233. https://doi.org/10.1039/D2CP01192A

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