Of Resonances and Radicals – Hydrate Studies for Benchmarking
von Taija Lena Fischer
Datum der mündl. Prüfung:2023-06-02
Erschienen:2024-02-22
Betreuer:Prof. Dr. Martin A. Suhm
Gutachter:Prof. Dr. Martin A. Suhm
Gutachter:Prof. Dr. Jörg Behler
Gutachter:Prof. Dr. Daniel Obenchain
Gutachter:Dr. Tim Schäfer
Gutachter:Prof. Dr. Anna Krawczuk
Gutachter:PD Dr. Oliver Bünermann
Dateien
Name:Dissertation+Revisionen_Taija_Fischer.pdf
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Zusammenfassung
Englisch
Theory experiment benchmarks are a valuable tool to improve quantum numerical methods. To provide experimental data suitable for benchmarking, this work focuses on the investigation of jet cooled hydrate clusters using fourier transform infrared spectroscopy at a novel recycling setup. A universal resonance in ketone water complexes is reported for 10 systems, where the O-H stretching vibration of the bound water (OHb) couples to the bending overtone and libration motion of the bridging H atom (b2lib). The first jet cooled spectra of the hydrate of the stable TEMPO ((2,2,6,6-tetramethylpiperidin-1- yl)oxyl) radical are measured and the first solvation steps are examined. The so called HyDRA (hydrate donor red shift anticipation) blind challenge, focusing on the OH shift of water when it binds to an organic compound, was launched and evaluated. As follow up project different benzaldehyde species were investigated. The published data alone reports 44 OHb wavenumbers (OH and OD) of 25 different organic molecules, which will be provided to the community in a data base.
Keywords: Vibrational Spectroscopy; Benchmarking; Hydrates; Supersonic Expansions