Mode‐to‐Mode Collision Energy Transfer from Vibrationally Excited C 6 F 6 to NO/N 2 Mixed Bath with the Development of New Potential Energy Functions

Chemical dynamics simulations are performed to study collisional intermolecular energy transfer (IET) from highly vibrationally excited C 6 F 6 to NO/N 2 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 Δ T 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 N 2 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 N 2 , whereas, the center‐of‐mass translational and vibrational modes behave similar to those of N 2 .