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.