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)
Trajectories Animated
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C2H5F --> C2H4 + HF : 75% of the potential release to relative translation
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Relative translation (74.9%), C2H4 vibration (6.8%), C2H4 rotation (1.5%), HF vibration (14.4%), and HF rotation (2.4%).
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CHCl2CCl3 --> C2Cl4 + HCl : 40% of the potential release to relative translation and 38% to C2Cl4 vibration
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Relative translation (39.7%), C2Cl4 vibration (38.1%), C2Cl4 rotation (0.2%), HCl vibration(16.1%), and HCl rotation (5.9%).
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CHCl2CH2Cl --> CCl2CH2 + HCl : 44% of the potential release to relative translation and 20% to CCl2CH2 vibration
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Relative translation (43.9%), CCl2CH2 vibration (14.2%), CCl2CH2 rotation (26.0%), HCl vibration (15.8%), and HCl rotation (0.1%).
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Telephone: 806.742.4855
