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Published on: July 19, 2019
Mixed quantum-classical reaction path dynamics of C2H5F --> C2H4 + HF
Christopher J Stopera1, Landon L Bladow, W David Thweatt
1Department of Chemistry and Molecular Biology, North Dakota State University, Fargo, North Dakota 58105, USA.
Abstract:
A mixed quantum-classical method for calculating product energy partitioning based on a reaction path Hamiltonian is presented and applied to HF elimination from fluoroethane. The goal is to describe the effect of the potential energy release on the product energies using a simple model of quantized transverse vibrational modes coupled to a classical reaction path via the path curvature. Calculations of the minimum energy path were done at the B3LYP/6-311++G(2d,2p) and MP2/6-311++G** levels of theory, followed by energy-partitioning dynamics calculations. The results for the final HF vibrational state distribution were found to be in good qualitative agreement with both experimental studies and quasiclassical trajectory simulations.
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