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Author(s):   Pratihar, S.; Ma, X.; Xie, J.; Scott, R.; Gao, E.; Ruscic, B.; Aquino, A.J.A.; Setser, D.W.; Hase, W.L.
Title:   Post-transition state dynamics and product energy partitioning following thermal excitation of the F center dot center dot center dot HCH2CN transition state: Disagreement with experiment
Journal:   J. Chem. Phys.
Volume:   147
Year:   2017
Reference type:   Journal article
Squib:   2017PRA/MA144301

Reaction:   CH3CN + ·FCH2CN + HF
Reaction order:   2
Temperature:   300 K
Rate expression:   no rate data available
Category:  Theory
Data type:   Other theoretical
Pressure dependence:   None reported
Comments:   Born-Oppenheimer direct dynamics simulations were performed to study atomistic details of the H-atom abstraction reaction. The simulation trajectories were calculated with a combined M06-2X/MP2 algorithm utilizing the 6-311++G** basis set. Simulations with an anharmonic zero-point energy constraint gave product distributions for relative translation, HF rotation, HF vibration, CH2CN rotation, and CH2CN vibration.

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