Keywords: 
• 立体动力学 /
• 准经典轨线方法 /
• 转动激发 /
• 振动激发

Abstract: Studies on the dynamical stereochemistry of the titled reaction are carried out by the quasi-classical trajectory (QCT) method based on a new accurate 4A′′ potential energy surface constructed by Abrahamsson and coworkers (Abrahamsson E Andersson S, Nyman G, Markovic N 2008 Phys. Chem. Chem. Phys. 10 4400) at a collision energy of 0.06 eV. The distribution p(θr) of the angle between k-j′and the angle distribution P (?r) in terms of k-k′-j′correlation have been calculated. Results indicate that the rotational angular momentum vector j′ of CO is preferentially aligned perpendicular to k and also oriented with respect to the k-k′ plane. Three polarization-dependent differential cross sections(2π/σ)(dσ00/dωt), (2π/σ)(dσ20/dωt), and (2π/σ)(dσ22+/dωt) have also been calculated. The preference of backward scattering is found from the results of (2π/σ)(dσ00/dωt). The behavior of (2π/σ)(dσ20/dωt) shows that the variation trend is opposite to that of (2π/σ)(dσ00/dωt), which indicates that j′ is preferentially polarized along the direction perpendicular to k. The value of (2π/σ)(dσ22+/dωt) is negative for all scattering angles, indicating the marked preference of product alignment along the y-axis. Furthermore, the influences of initial rotational and vibrational excitation on the reaction are shown and discussed. It is found that the initial vibrational excitation and rotational excitation have a larger influence on the alignment distribution of j′ but a weaker effect on the orientation distribution of j′ in the titled reaction. The influence of the initial vibrational excitation on the three polarization-dependent differential cross sections of product CO is stronger than that of the initial rotational excitation effect.