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High Resolution Mid-Infrared Spectroscopy of Molecular Complexes Containing Water and Ammonia Open Access


Other title
van der Waals Molecular Complexes
High Resolution Infrared Spectroscopy
Quantum Cascade Laser
Water Complex
Type of item
Degree grantor
University of Alberta
Author or creator
Liu, Xunchen
Supervisor and department
Xu, Yunjie (Chemistry)
Examining committee member and department
Moazzen-Ahmadi, Nasser (Physics)
Hegmann, Frank (Physics)
Wasylishen, Roderick (Chemistry)
Hanna, Gabriel (Chemistry)
Serpe, Michael (Chemistry)
Department of Chemistry

Date accepted
Graduation date
Doctor of Philosophy
Degree level
In this thesis, the results of high resolution molecular spectroscopic studies of several prototype molecular complexes containing either water or ammonia molecule and the instrumentation development of an infrared spectrometer which is used to carry out the main part of the experimental work are reported. Quantum Cascade Lasers are utilized as the infrared light source for the infrared spectrometer. To increase the sensitivity and resolution of the spectrometer, several spectroscopic techniques such as cavity enhanced absorption and frequency modulation techniques are evaluated. The rapid scan techniques with an astigmatic multipass cell is found to be the most suitable combination to measure the bending modes of the water or ammonia in the 6 micron region. Several prototype molecular complexes held together by intermolecular hydrogen bond or van der Waals forces are investigated. The microwave spectra of four conformers of the 2-fluoroethanol complex are measured to investigate the self-recognition effects of the transient chiral molecules. The binary Ar-H2O complex is extensively investigated to identify a number of previously unidentified internal rotor states, which are modeled by the pseudo-diatomic Hamiltonian with Fermi resonance and Coriolis coupling terms. Spectra of the related van der Waals complexes including the Ne-H2O, Ar-NH3, and Ne-NH3 complexes are also studied. The high resolution infrared spectra and the microwave spectra of the HCCH-NH3 and OCS-NH3 complexes reveal that the structure of both complexes are C3v symmetric semi-rigid rotors, which provides a unique opportunity to compare the weak C-H-N hydrogen bond interaction and S-N bond. The high resolution infrared spectra of the propylene oxide-(water)N complexes are measured in order to elucidate the sequential solvation of a chiral molecule and to aid in the interpretation of chirality transfer events observed in aqueous solutions of chiral molecules.
Permission is hereby granted to the University of Alberta Libraries to reproduce single copies of this thesis and to lend or sell such copies for private, scholarly or scientific research purposes only. Where the thesis is converted to, or otherwise made available in digital form, the University of Alberta will advise potential users of the thesis of these terms. The author reserves all other publication and other rights in association with the copyright in the thesis and, except as herein before provided, neither the thesis nor any substantial portion thereof may be printed or otherwise reproduced in any material form whatsoever without the author's prior written permission.
Citation for previous publication
Xunchen Liu, Nicole Borho, Yunjie Xu, "Molecular Self-Recognition: Rotational Spectra of the Dimeric 2-Fluoroethanol Conformers" Chem. Eur. J., 2009, 15, 270-277.Xunchen Liu, Yunjie Xu, Zheng Su, Wai Shun Tam, Igor Leonov "Jetcooled infrared spectra of molecules and complexes with a cw mode-hop-free external-cavity QCL and a distributed-feedback QCL", Appl. Phys. B., 2011, 102(3), 629-639.Xunchen Liu, Yunjie Xu, "Infrared and microwave spectra of the acetylene-ammonia and carbonyl sulfide-ammonia complexes: a comparative study of weak hydrogen bond and electric multipole interaction", Phys. Chem. Chem. Phys., 2011, 13, 14235-14242.Xunchen Liu, Yunjie Xu, "A new sub-band of the acetylene-ammonia complex in the vicinity of v4 mode of ammonia", J. Mol. Spec., 2012, 275, 28-30.

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