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Carboxylic Acids Under Vibrational Scrutiny: Experimental Reference Data to Benchmark Quantum Chemical Calculations

dc.contributor.advisorSuhm, Martin A. Prof. Dr.
dc.contributor.authorMeyer, Katharina
dc.date.accessioned2020-10-20T14:21:21Z
dc.date.available2020-10-20T14:21:21Z
dc.date.issued2020-10-20
dc.identifier.urihttp://hdl.handle.net/21.11130/00-1735-0000-0005-14BA-3
dc.identifier.urihttp://dx.doi.org/10.53846/goediss-8262
dc.language.isoengde
dc.publisherNiedersächsische Staats- und Universitätsbibliothek Göttingende
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject.ddc540de
dc.titleCarboxylic Acids Under Vibrational Scrutiny: Experimental Reference Data to Benchmark Quantum Chemical Calculationsde
dc.typedoctoralThesisde
dc.contributor.refereeSuhm, Martin A. Prof. Dr.
dc.date.examination2019-12-17
dc.description.abstractengAccurate vibrational reference data on carboxylic acids and their small hydrogen bonded clusters are provided in a multi-spectroscopic study to challenge and test the performance of modern quantum chemical calculations. Furthermore, experimental strategies to characterise particularly relevant structures such as local minima in an environment that can be easily exploited for benchmarking are provided, i.e., without the need of a challenging description of the surroundings on the theory side. The monomers, dimers, trimers, and dimer assemblies of three acids are examined, namely formic, acetic, and pivalic acid. The employed techniques include conventional FTIR and Raman jet spectroscopy, FTIR imaging, and IR depletion spectroscopy in helium nanodroplets.de
dc.contributor.coRefereeSchwarzer, Dirk Prof. Dr.
dc.subject.engvibrational spectroscopyde
dc.subject.engbenchmarkingde
dc.subject.enghydrogen bondingde
dc.subject.enghigher-energy structuresde
dc.identifier.urnurn:nbn:de:gbv:7-21.11130/00-1735-0000-0005-14BA-3-0
dc.affiliation.instituteFakultät für Chemiede
dc.subject.gokfullChemie  (PPN62138352X)de
dc.identifier.ppn173606486X


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