Exploring the stereodynamics of C(3P)+NO(X2)CO(X1+)+N(4S) reaction on 4A potential energy surface

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(r) 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 (2/)(d00/dt), (2/)(d20/dt), and (2/)(d22+/dt) have also been calculated. The preference of backward scattering is found from the results of (2/)(d00/dt). The behavior of (2/)(d20/dt) shows that the variation trend is opposite to that of (2/)(d00/dt), which indicates that j' is preferentially polarized along the direction perpendicular to k. The value of (2/)(d22/dt) 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.