Date of Award

Spring 2009

Degree Type

Thesis - Restricted

Degree Name

Master of Science (MS)

Department

Chemistry

First Advisor

Babikov, Dmitri

Second Advisor

Reid, Scott

Third Advisor

Ryan, Michael

Abstract

The ozone molecule (03) plays an important role in atmospheric chemistry but the reaction which forms ozone remains a challenge to the chemical physics community. In order to simplify treatment of the ozone forming reaction, a reduced dimensionality model is proposed, where the angle between two oxygen bonds is relaxed for each pair of values of the bond lengths. This approach produces a two-dimensional potential energy surface which retains all major features of the ozone molecule it also reproduces qualitatively the spectrum of van der Waals states which is important for the ozone formation process and reproduces exactly the value of zero-point energy change, which is important for the anomalous isotope effect. Semi-classical wave packet method is used to propagate wave packets on this potential energy surface. The autocorrelation functions are computed for a number of the initial wave packets which are placed in two isotopically different channels. Half-spectra are analyzed to gain a qualitative insight. The filter diagonalization method is used to extract energies and widths of the van der Waals states. For these states the wave functions are computed and assignments of the quantum numbers are carried out. Two progressions of the local (stretching) modes are identified. The results of this reduced dimensionality model are compared with fully-dimensional results and the opportunities for further development are discussed.

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