Doctor of Philosophy (PhD)
First Advisor's Name
Alexander M. Mebel
First Advisor's Committee Title
Second Advisor's Name
David C. Chatfield
Second Advisor's Committee Title
Third Advisor's Name
Third Advisor's Committee Title
Fourth Advisor's Name
Fourth Advisor's Committee Title
Fifth Advisor's Name
Fifth Advisor's Committee Title
CH radical reactions, kinetics, reaction mechanism, branching ratios, thermochemistry, PES
Date of Defense
The chemical evolution with respect to time of complex macroscopic mixtures such as interstellar clouds and Titan’s atmosphere is governed via a mutual competition between thousands of simultaneous processes, including thousands of chemical reactions. Chemical kinetic modeling, which attempts to understand their macroscopic observables as well as their overall reaction mechanism through a detailed understanding of their microscopic reactions and processes, thus require thousands of rate coefficients and product distributions. At present, however, just a small fraction of these have been well-studied and measured; in addition, at the relevant low temperatures, such information becomes even more scarce. Due to the recent developments in both theoretical kinetics as well as in ab initio electronic structure calculations, it is now possible to predict accurate reaction rate coefficients and product distributions from first-principles at various temperatures, often in less time, than through the running of an experiment. Here, the results of a first principles theoretical investigation into both the reaction rate coefficients as well as the final product distributions for the reactions between the ground state CH radical (X2Π) and various C1-C3 hydrocarbons is presented; together, these constitute a set of reactions important to modeling efforts relevant to mixtures such as interstellar clouds and Titan’s atmosphere.
Ribeiro, Joao Marcelo Lamim, "Kinetics and Reaction Mechanisms for Methylidyne Radical Reactions with Small Hydrocarbons" (2016). FIU Electronic Theses and Dissertations. 3023.
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