Date of Award
Summer 2024
Document Type
Thesis
Degree Name
Master of Science (MS)
Department
Chemistry
First Advisor
Dmitri Babikov
Second Advisor
Scott A. Reid
Third Advisor
Damian Kokkin
Abstract
The ozone layer in Earth’s atmosphere is distinctive and crucial for the evolution of life. Investigating the process of ozone formation aids in comprehending the evolution of our planet’s atmosphere. The reaction that forms ozone is O + O2 → O3. One can describe ozone forming reaction approximately using Lindeman mechanism, which is very handy. However, its limitation arises from assuming a steady-state approximation, which neglects transient dynamics and complexities that could impact reaction kinetics under non-equilibrium conditions. For this reason, Master Equation simulations can be seen as an enhancement or extension of the Lindemann mechanism, providing a thorough understanding of non-equilibrium chemical kinetics by modelling the actual time-dependent evolution of chemical species and capturing intricate dynamics without relying on a steady-state assumption. We focus here on calculating the recombination rate coefficient of ozone forming reaction using scattering resonances with their properties, such as energies, resonance widths and probabilities in the inner part of the potential energy surface. Following that, we compare the results of our simulations with experimentally measured rate coefficients for different temperatures and pressures available from several courses.