The atmospheric oxidation of short-lived halocarbons: Ab initio studies
Abstract
The effect of halogens on the depletion of stratospheric ozone is well understood. Although restrictions of the Montreal Protocol limited the use of CFCs, numerous other halocarbons are still used extensively. Understanding the atmospheric fate of these halocarbons is essential in order to determine their environmental impact, not only the effects on stratospheric ozone, but other atmospheric consequences as well. Computational chemistry allows for detailed study of these systems including consideration of numerous possible reaction pathways, and isolation of the identities of intermediates and products within the oxidation pathways. As such, this work focuses on investigating reactions of environmentally relevant halocarbons by computational methods. This study proposes comprehensive atmospheric oxidation mechanisms of the following compounds: 1,2-dibromoethane, glyoxal, tetrachloroethylene, and trichloroethylene. Also included is the proposal of a novel mechanism for the production of atmospheric oxalic acid from halogenated carbonyls. Potential energy surfaces for these mechanisms are created from computed energies obtained using ab initio methods.
Degree
Ph.D.
Advisors
Francisco, Purdue University.
Subject Area
Atmospheric Chemistry|Physical chemistry
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