Computational test of fitting laws for rotational energy transfer

Abstract

Fully close-coupled quantum scattering calculations of rotational energy transfer cross sections for the N 2—He, Ar, and Xe collision systems have been performed at a number of collision energies up to 300 cm −1. The results of these calculations are then fitted using the energy-dependent AON fitting law, and the fitted parameters are compared to the parameters of model potentials used in the CC calculations. Good agreement is observed between “input” and “recovered” parameters in all but one case (N 2−Ar; j = 2 → 4) for which the role of torque averaging is discussed.