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Energy Partitioning in HX Elimination. Mass Effects

Direct dynamics simulations were performed using the C2H5F --> C2H4 + HF potential energy surface (PES) calculated at the MP2/6-31G* level of theory. Mass effects are investigated by using this PES, but changing the masses of atoms when calculating the trajectory. The product energy partitioning for the potential energy released in going from the transition state (TS) to products is determined by calculating a single trajectory initiated at the TS without zero-point energy; J. Chem. Phys. 124, 064313 (2006). The product energy partitioning to HF vibration and rotation, for C2H5F --> C2H4 + HF dissociation, is in excellent agreement with experiments by Don Setser and Curt Wittig; J. Chem. Phys. 121, 8831 (2004) and J. Phys. Chem. A 110, 1484 (2006).

These animations were part of the research conducted by Bill Hase Research Group using HPCC resources.

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