Thesis
Computational study of chemical reactions
Washington State University
Master of Science (MS), Washington State University
2007
Handle:
https://hdl.handle.net/2376/102020
Abstract
Computers can be used to obtain detailed pictures of chemical reactions. A brief overview of a number of computational approaches which can be used to this end will be given. Computational advantages and disadvantages of selected algorithms will be discussed, as well as their applicability and their accuracy. Application of some of the methods will be presented in a study of the reaction of hydrogen peroxide and hydroxyl radical (i.e H2O2 + OH→H2O + O2H). The reaction was studied in gas as well as in condensed phase. In the gas phase two distinct reaction pathways were identified, and the rate was calculated using variational transition state theory for a temperature range of 250-500 K. The calculations explain how the unusual temperature dependence observed for temperatures above 900 K is due to the reaction occurring on the low-lying excited state surface, rather than on the ground state surface. In solution, the reaction is studied using the QM/MM methodology. The free energy barrier was found to be higher than the barrier in the gas phase, which is in accord with the experimental findings of the rate being slower in solution. This work demonstrates the power of computational studies to explain and predict characteristics of chemical reactions, as well as interpret experimental observations.
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Details
- Title
- Computational study of chemical reactions
- Creators
- Bojana Ginovska
- Contributors
- Donald J. Lynch (Degree Supervisor)
- Awarding Institution
- Washington State University
- Academic Unit
- Electrical Engineering and Computer Science, School of
- Theses and Dissertations
- Master of Science (MS), Washington State University
- Publisher
- Washington State University; Pullman, Wash. :
- Identifiers
- 99900525393201842
- Language
- English
- Resource Type
- Thesis