Date of Award

Fall 2022

Document Type


Degree Name

Doctor of Philosophy (PhD)



First Advisor

Babikov, Dmitri

Second Advisor

Kedem, Ofer

Third Advisor

Huang, Jier


The ozone layer in Earth’s atmosphere is unique and plays a vital role in the development of life. Studying the mechanism behind ozone formation helps us understand the development of our planet’s atmosphere. We focus here on the anomalous mass-independent isotope effect.1 In 1981, Mauersberger et al.2 performed an experiment using weather balloons, resulting in the discovery of the anomalous isotope effect for ozone formation. Since then, other chemists have continued to investigate the theory behind this phenomenon. To understand the nature of the isotope effect, we must consider all stages of ozone formation. The basic reaction for ozone formation is O + O2→ O3. To further describe ozone’s formation, several theoretical mechanisms have been developed. A commonly used mechanism at the low-pressure regime is the energy transfer (Lindemann) mechanism3 which involves a metastable intermediate state O3*. At the second step of the reaction, energy is transferred from the intermediate state O3* to the bath gas. Metastable intermediate state of O3* is explained by scattering resonance in quantum mechanics. Here, we use the mixed quantum classical approach. The quantum approach is related to consideration of the scattering resonances with their eigenvalues, eigenfunctions, probabilities and resonance widths. The classical approach is related to kinetics of ozone formation including the stabilization step. The relevant parameters are presented and compared with experimental results, specifically the temperature and pressure dependence of rate coefficients and isotope effects.

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Chemistry Commons