Mode‐to‐Mode Collision Energy Transfer from Vibrationally Excited C6F6 to NO/N2 Mixed Bath with the Development of New Potential Energy Functions

Abstract

AbstractChemical dynamics simulations are performed to study collisional intermolecular energy transfer (IET) from highly vibrationally excited C6F6 to NO/N2 mixed baths equilibrated at 300 K. Two baths with a respective total of 200 and 1000 molecules are considered. The simulations are performed with very accurate intramolecular and intermolecular potential energy parameters either taken from literature or developed. A new simulation methodology is implemented to prepare a three‐component bath system. There is a rise in temperature during the IET dynamics in the smaller bath. The rotational ΔT is observed as 85 K in this bath and is much higher than 20 K obtained at 600 ps from the large bath simulation. However, both the simulations show less average energy transfer as compared to the one obtained from pure N2 bath simulation done previously [J. Chem. Phys. 2014, 140, 194103]. The deviation is less for the large bath simulation. The rotational degree of freedom for NO is found less effective towards IET compared to N2, whereas, the center‐of‐mass translational and vibrational modes behave similar to those of N2.