Ab initio direct dynamics trajectory simulation of C ₂H ₅F→C ₂H ₄+HF product energy partitioning

A MP2/6-31G* direct dynamics classical trajectory simulation, which was used to study product energy partitioning was discussed. The Rice-Ramsperger-Kassel-Marcus (RRKM) theory was assumed to be valid for the dissociation dynamics and ensembles of trajectories were also initiated at the dissociation transition state (TS) with zero-point energy in each mode. An HF bond, uncoupled from the remaining degree of freedom was formed within 10 fs. It was found that 15% of the total energy available to the products was partitioned to HF vibration, while the simulations gave a smaller amount of 8%.