Kinetics and Reaction Mechanisms for Methylidyne Radical Reactions with Small Hydrocarbons

Authors

Joao Marcelo Lamim Ribeiro, Florida International UniversityFollow

Document Type

Dissertation

Degree

Doctor of Philosophy (PhD)

Major/Program

Chemistry

First Advisor's Name

Alexander M. Mebel

First Advisor's Committee Title

Committee chair

Second Advisor's Name

David C. Chatfield

Second Advisor's Committee Title

Committee member

Third Advisor's Name

Jeffrey Joens

Third Advisor's Committee Title

Committee member

Fourth Advisor's Name

Kevin O’Shea

Fourth Advisor's Committee Title

Committee member

Fifth Advisor's Name

John Zweibel

Fifth Advisor's Committee Title

Committee member

Keywords

CH radical reactions, kinetics, reaction mechanism, branching ratios, thermochemistry, PES

Date of Defense

11-7-2016

Abstract

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.

Identifier

FIDC001210

Recommended Citation

Ribeiro, Joao Marcelo Lamim, "Kinetics and Reaction Mechanisms for Methylidyne Radical Reactions with Small Hydrocarbons" (2016). FIU Electronic Theses and Dissertations. 3023.
https://digitalcommons.fiu.edu/etd/3023