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Title: Investigations of open-shell open-shell interactions : NO-O₂ and NO₂-O₂ complexes
Author: Starkey, Tony George
ISNI:       0000 0004 2743 6138
Awarding Body: University of Oxford
Current Institution: University of Oxford
Date of Award: 2007
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This thesis details research undertaken in the investigation of the open-shell open-shell Van der Waals complexes between nitric oxide (NO) and oxygen (O2) and between nitrogen dioxide (NO2 ) and oxygen (O2 ). The Fourier transform microwave spectroscopy technique was used during the experimental work. Spectra were recorded for a mixture of NO and O2 over the frequency range 7.0 to 18.2 GHz. Detailed ab initio calculations have been performed on the potential energy surface of both NO-O2 and NO2-O2 using Multi-reference Rayleigh Schrodinger Second Order Perturbation Theory. These calculations were performed for the four distinct states of NO-O2, 2A", 4A", 2A' and 4A', and for the two distinct states of NO,sub>2-O2, 2A and 4A. Predicted rotational spectra have been generated by modelling the systems with a rigid-rotor Hamiltonians. The effective Hamiltonians included the rotational Hamiltonian, ℋrot, fine structure terms and hyperfine structure terms. It was not possible, for rationalizable reasons, to fit the predicted spectra for NO-O2 to the experimental observations. Experimental details, calculation methods and rotational theory are discussed in the main body of the thesis. Predicted spectra, relevant calculations and other data is presented in the appendices.
Supervisor: Howard, Brian J. Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available
Keywords: Microwave spectroscopy ; Van der Waals forces ; Fourier transform infrared spectroscopy