A classical versus quantum mechanics study of the $hbox{OH},+,hbox{CO} rightarrow,hbox{H},+,hbox{CO}_2$ (J = 0) reaction

摘要

Quasiclassical trajectory calculations have been performed for the OH + CO reaction at zero total angular momentum and collision energies up to 0.4 eV. Calculations have been carried out on the same potential energy surface which was used for full-dimensional state-to-state quantum dynamical calculation. The resulting quasiclassical total reaction probability as well as the product rotational and vibrational distributions have been analyzed and compared with the outcomes of a pseudo-quantization treatment of the product vibrational energy. Energy-conserving classical trajectories reproduce fairly well all the quantum features but the oscillatory patterns, whereas this does not apply to the energy non-conserving ones. Total reaction probabilities obtained from quasiclassical calculations at several fixed total angular momentum are also compared with centrifugal sudden quantum results. These results have also allowed to investigate the effect of the total angular momentum on the translational energy and angular distributions of the products.