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Post-transition state dynamics: [F···HCH2CN] transition state
Representative plots of the center of mass separation (Å) of the HF and CH2CN products vs time (ps)
Boltzmann distributions of energy were added to the TS's vibrational, rotational, and reaction coordinate degrees of freedom for a temperature of 300 K. Quasiclassical sampling, which includes ZPE, was used to excite the vibrational modes at the TS, and the rotational and reaction coordinate degrees of freedom were treated classically. Five different types of exit-channel trajectories were observed in moving from the TS. Product HF is vibrationally hot, with fractional population for n=1-4 are 0.09:0.61:0.29:0.01 with an anharmonic ZPE constraint.
Direct Trajectory
Direct Trajectory
Complexed Trajectory with multiple ITPs
Complexed Trajectory with multiple ITPs
Center of mass separation of products with time for a complexed trajectory
Center of mass separation of products with time for a complexed trajectory
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