A QCT study of the cross-section, energy and angular distributions of the OH + D 2 → HOD + D reaction at ET = 0.28 eV on the YZCL2 surface

Abstract

Reaction cross-section, product energy and angular distributions for the OH + D 2 → HOD + D reaction have been calculated using the quasiclassical trajectory method with the recently developed YZCL2 potential energy surface at 0.28 eV collision energy. Although the calculated cross-section, σ r = 0.077 ± 0.002 Å 2, underestimates the experimental value, σ r = 0.22 ± 0.05 Å 2, it compares better with experiment than earlier surfaces. Calculated HOD vibrational distributions, product translational and angular distributions are also compared with experiments and with estimates of earlier surfaces. Overall, the YZCL2 surface provides a somewhat better match with experiments than earlier surfaces, but integration of trajectories is about one thousand times slower.