Energy Transfer between Polyatomic Molecules.1.Gateway Modes,Energy Transfer Quantities and Energy Transfer Probability Density Functions in Benzene-Benzene and Ar-Benzene Collisions

摘要

We report collisional energy transfer,GET,quantities for polyatomic-polyatomic collisions and use excited benzene collisions with cold benzene bath,B-B,as our sample system and compare our results with the CET of excited benzene with Ar bath.We find that the gateway mode for both systems is the out-of-plane modes and that in B-B CET,vibration to vibration,V-V,is the dominant channel.Rotations play a mechanistic role in the CET but the net rotational energy transfer is small compared to V-V.The shape of the down side of the energy transfer probability density function,P(E,E'),is convex for B-B collisions and it becomes less so as the temperature increases.In Ar-B collisions,P(E,E')is concave and it becomes less so as the temperature decreases.We report average vibrational,rotational,and translational energy transferred,,as function of temperature for various initial conditions.