F-D2 state resolved reactive scattering at 180 and 240 meV collision energies. II. Quasi-classical cross sections. A comparison with the experimental results Original Research Article

Quasi-classical trajectory calculations (QCT) have been carried out for the F+D2 reaction at the collision energies and initial rotational states necessary to simulate the molecular beam results presented in the preceding paper of this issue by Faubel et al. Although the general trends are well accounted for by the QCT calculations, there are significant differences between experiment and theoretical results. The vibrational resolved differential cross section are in an overall good agreement; however, the QCT calculations clearly underestimate both backward and forward scattering. The comparison between the product state distributions indicates that the QCT ones are somewhat broader than the experimental ones for most of the vibrational states. The limitations of the theoretical results become more clear when the laboratory frame (LAB) angular distributions (AD) and time-of-flight (TOF) spectra are simulated using the calculated DCS resolved into the final rovibrational states, vf, jf. The theoretical findings and, especially, the roles of translational energy and initial rotational momentum on the dynamics of this reaction are discussed in some detail.