Computational Study of Symmetry-Driven Isotope Effect and Oxygen Mass-Independent Fractionation (O-MIF)

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This project is to improve understanding of the fundamental details for the reaction forming ozone from a combination of molecular oxygen and atomic oxygen and how it effects the distribution of heavy isotopes of oxygen (17O and 18O). The rate and distribution of products in this reaction impact ozone's chemistry, production, lifetime and loss in the atmosphere, and the effect ozone has on global climate change. The team will calculate the influence of the Coriolis effect on energies and lifetimes of symmetric and asymmetric ozone molecules and to predict the energies of quantized rotational vibrational states in symmetric and asymmetric ozone molecules. Finally, this theory will be applied to isotope effects in other similar molecules. These calculations and insight into the isotopic distribution or the mass-independent fractionation (MIF) will be used to understand chemical processes occurring in the ancient atmosphere on Earth and other planets.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.