Minimal separation distance in energy transferring collisions. Trajectory calculations

Classical trajectory calculations of toluene-Ar collisions were performed. The energy transferred in up, down and all collisions is reported as a function of the minimal distance, MD, of approach between the Ar atom and the nearest atom to it in the toluene molecule. There is a distribution of MD at which energy transfer takes place and most energy transfer occurs in the range 0.29–0.35 nm. Increasing the temperature shifts the average to lower values. The collision duration and the MD are independent. The average MD is 0.308 nm at 300 K and 0.299 nm at 1500 K. Supercollisions were found but no correlation could be made between their duration and their MD.