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%.
|Number of pages||15|
|Journal||Journal of Chemical Physics|
|State||Published - Nov 8 2004|