The Schatz group will perform computational modeling and theory development related to the project. This will include performing adiabatic reaction dynamics calculations, where an existing code will be modified to include symmetrized binning for state-resolved cross-sections and rate coefficients. In addition, intersystem crossing and nonadiabatic effects will be described with a trajectory surface-hopping algorithm, and perhaps with the Miller-Meier method. Potential energy surfaces will either be taken from the literature, or described implicitly with BOMD methods. Applications of these calculations will be done for a number of reactions of interest to the project, including O + CO2, Ar + CO2, N2 + CO2, O+CN, O + C2, O + C3, N + C¬2, and others.
|Effective start/end date||9/15/21 → 9/14/23|
- University of Colorado (1561377//80NSSC21K1574)
- National Aeronautics and Space Administration (1561377//80NSSC21K1574)
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