Honors Project On-Campus Access Only
We have taken the first several steps toward simulating the three competing reaction pathways of acetyl peroxy radical reacting with hydroperoxy radical. These steps include determining the model chemistry that will best model the reaction and applying this method to the intermediates and transition structures along the reaction pathways. It has been ten years since the last computational study was published on these reactions, and updated computational techniques will provide a more accurate prediction of the relative reaction yields. These branching ratios will then be incorporated into atmospheric models, such as those seeking to measure concentrations of major atmospheric oxidants.
DeVault, Marla, "A Computational Investigation of Organic Peroxy Radicals Reacting with Hydroperoxy Radical in the Atmosphere" (2017). Chemistry Honors Projects. 21.
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