Calculations of Differential Cross Sections Using Mixed Quantum/Classical Theory of Inelastic Scattering.

Abstract

It is shown that the mixed quantum/classical theory (MQCT) for the description of molecular scattering is considerably improved by using integer values of orbital angular momentum l, just like in quantum theory, instead of treating it as a continuous classical variable related to the impact parameter. This conclusion is justified by the excellent accuracy of the modified theory for prediction of the differential cross sections, at various values of collision energy and in both forward and backward scattering regimes. This approach requires fewer trajectories, compared to the random Monte Carlo sampling, and the only convergence parameter is lmax (maximum orbital angular momentum) similar to Jmax in the full quantum theory (maximum total angular momentum). Calculations of differential and integral cross sections for elastic and inelastic channels are presented, and the role of the scattering phase is discussed. The low-energy range is analyzed in detail to obtain insight into how the mixed quantum/classical treatment works in the scattering regime dominated by resonances. The differential cross section for rotationally inelastic scattering, computed by MQCT approach, is presented for the first time.