High accuracy reaction rate constants are essential for kinetics modeling of combustion, atmospheric chemistry, and the interstellar medium. Experimental results for a wide range of temperature and pressure are often incomplete or very limited since the experimental studies under extreme conditions are difficult to perform. In such cases, high-level theoretical calculations are warranted either to complement and support or to obtain data when experimental results are not available. In this talk, we will present results from Stanton group at the University of Florida in Gainesville. We have used a high accuracy extrapolated ab initio thermochemistry (HEAT) protocol1-4 to construct potential energy surfaces followed by semi-classical transition state theory (SCTST)5,6 based on second-order vibration perturbation theory (VPT2) to compute thermally averaged rate constants. For reactions that are pressure-dependent, E,J-resolved master-equation techniques8, 9 are used to predict rate coefficients as a function of both the pressure and temperature. The theoretical results will be compared to experimental ones where they are available.

High accuracy reaction rate constants based on high-level coupled-cluster calculations

ACS Spring 2022

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