Mentor:Dr. Paul Marshall
Research Topic:Computational Studies of the Pathways for the Reaction of Hydroxyl (OH) with Ketene
Abstract:The experiment being conducted uses computational and theoretical methods of chemistry to analyze the combustion of ketene via its interaction with a hydroxyl (OH) radical. First, as studied previously, we will be investigating the interactions of ketene and OH via three pathways, two addition and abstraction to make H2O + HCCO.1 By using the program Gaussian 2016, computational methods are used to examine the steps in the transition from one molecule to the other to determine the barrier for the addition of an OH to the first or second carbon in ketene and for abstraction of an H atom; in particular, the transition states (TS). The optimized configurations of reactants, products and intermediate configurations were found by the means of second-order perturbation (MP2) and density functional theory before following the reaction path with a closer examination step by step in the TS region.