Classical analysis of intermolecular potentials for Ar–CO2 rotational collisions

Abstract

Classical trajectory calculations have been performed for four potential energy functions to describe Ar–CO2 collisions. A comparison is given between classical cross sections calculated using the two most recent potential surfaces and two older intermolecular potential surfaces based on the electron gas model. The two-dimensional atom ellipsoid model has also been applied for the study of multiple collisions. The model was able to predict such a phenomenon in agreement with quantum scattering results previously published for an ab initio potential surface in the region of very low collision energy. On the other hand, the two older potentials showed multiple collision effects at very high energies. The comparison of the cross sections showed some deviations from the experimental data. By introducing two parameters, a modified surface is proposed by changing the most recent intermolecular potential. In this case the agreement with experimental measurements and theoretical scattering cross sections was considerably improved. It is concluded that global potential surfaces for describing Ar–CO2 interaction are not well established. To achieve the requirement of reproducing all properties of this system, the present work suggests that one needs further experimental and theoretical investigations. Key words: classical trajectories, dynamics, cross sections, Ar–CO2 collisions, potentials.