Diagonal and Off-Diagonal Anharmonicity in Hydrogen-Bonded Systems

Heger, Matthias

dc.contributor.advisor	Suhm, Martin A. Prof. Dr.
dc.contributor.author	Heger, Matthias
dc.date.accessioned	2016-05-11T08:19:54Z
dc.date.available	2016-05-11T08:19:54Z
dc.date.issued	2016-05-11
dc.identifier.uri	http://hdl.handle.net/11858/00-1735-0000-0028-874B-E
dc.identifier.uri	http://dx.doi.org/10.53846/goediss-5641
dc.language.iso	eng	de
dc.publisher	Niedersächsische Staats- und Universitätsbibliothek Göttingen	de
dc.rights.uri	http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject.ddc	540	de
dc.title	Diagonal and Off-Diagonal Anharmonicity in Hydrogen-Bonded Systems	de
dc.type	doctoralThesis	de
dc.contributor.referee	Suhm, Martin A. Prof. Dr.
dc.date.examination	2016-04-20
dc.description.abstracteng	The stretching wavenumber of a functional group exhibits a characteristic shift towards lower energies when serving as a hydrogen bond donor. This well-known effect constitutes an important tool for the study of such intermolecular interactions, and the observations are typically interpreted with the aid of quantum chemical calculations. However, the majority of these calculations are only feasible in a harmonic vibrational approximation, thus leaving a fundamental gap to the true experimental situation. It is therefore desirable to describe the spectroscopic shifts in terms of their harmonic and anharmonic contributions. To this end, the present thesis investigates a number of hydrogen-bonded model systems by means of vibrational spectroscopy in supersonic jets and cryogenic matrices. In conjunction with predictions from a wide range of quantum chemical calculations up to high levels of accuracy, the findings are able to provide a consistent picture for the desired decomposition of the observable spectroscopic effects.	de
dc.contributor.coReferee	Mata, Ricardo Prof. Dr.
dc.contributor.thirdReferee	Wodtke, Alec Prof. Dr.
dc.contributor.thirdReferee	Geil, Burkhard Prof. Dr.
dc.contributor.thirdReferee	Koszinowski, Konrad Prof. Dr.
dc.contributor.thirdReferee	Zeuch, Thomas PD Dr.
dc.subject.eng	Vibrational Spectroscopy	de
dc.subject.eng	Molecular Spectroscopy	de
dc.subject.eng	Anharmonicity	de
dc.subject.eng	Quantum Chemistry	de
dc.subject.eng	Hydrogen Bonding	de
dc.subject.eng	Intermolecular Interactions	de
dc.identifier.urn	urn:nbn:de:gbv:7-11858/00-1735-0000-0028-874B-E-3
dc.affiliation.institute	Fakultät für Chemie	de
dc.subject.gokfull	Chemie (PPN62138352X)	de
dc.identifier.ppn	859140628

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Fakultät für Chemie (inkl. GAUSS) [701]

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