Professor Keith Kuwata

Project Title: 
Electronic Structure Calculations of Organic Reaction Mechanisms

The hydroxyl radical (OH) is the most important oxidant in the lower atmosphere, or troposphere. Computational research in the past decade, conducted in part by this lab, has begun to elucidate pathways for OH formation that do not require the direct participation of photons. Many of these pathways involve the generation and decomposition of hydroperoxides, and can account for current deficiencies in regional atmospheric chemistry models. During earlier allocation periods, the Kuwata lab used MSI resources to address the reactivity of an atmospherically relevant hydroperoxide, the vinyl hydroperoxide formed in alkene ozonolysis. Currently, MSI resources are used to treat a wider set of possible vinyl hydroperoxide reactions. The researchers are especially interested in the molecules derived from the ozonolysis of isoprene because isoprene is the most abundant unsaturated hydrocarbon in the lower atmosphere. Their predictions for these reactions could therefore have a huge impact on the understanding of atmospheric chemistry. In particular, if researchers predict significant yields of stable alcohols, this would lower the predicted OH yield of isoprene ozonolysis. The resulting deficit in the OH atmospheric “budget” would drive a search for additional OH sources.

Project Investigators

Professor Keith Kuwata
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