Rotational excitation of linear molecules by collisions with atoms: Comparison of classical and quantum methods

摘要: Exact quantum results for the rotational excitation of rigid linear molecules by collisions with atoms are compared classical trajectory results. The systems studied CO–He, CS–H2, OCS–H2, HCl–He, and HCl–Ar at collision energies up to 500 cm−1. Total cross sections state rate constants compared. found be in good agreement on average. Differences arising from existence purely effects clearly evident, but consistent predictable. Two methods extracting selective information moments distribution examined less reliable than usual histogram method. In conjunction previous comparisons these calculations provide a useful measure limitations reliability trajectories.