화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.122, No.6, 1521-1530, 2018
Classical Trajectory Study of Collision Energy Transfer between Ne and C2H2 on a Full Dimensional Accurate Potential Energy Surface
Collision energy transfer plays an important role in gas phase reaction kinetics and relaxation of excited molecules. However, empirical treatments are generally adopted for the collisional energy transfer in the master equation based approach. In this work, classical trajectory approach is employed to investigate the collision energy transfer dynamics in the C2H2 Ne system. The entire potential energy surface is described as the sum of the C2H2 potential and interaction potential between C2H2 and Ne. It is highlighted that both parts of the entire potential are highly accurate. In particular, the interaction potential is fit to similar to 41 300 configurations determined at the level of CCSD(T)-F12a/cc-pCVTZ-F12 with the counterpoise correction. Collision energy transfer dynamics benchmark potential and the widely used Lennard-Jones and Buckingham interaction potentials probability densities at different collisional energies are reported and discussed.