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运用准经典轨线方法(QCT), 基于Abrahamsson等构造的4A势能面(Abrahamsson E Andersson S, Nyman G, Markovic N 2008 Phys. Chem. Chem. Phys. 10 4400), 在碰撞能为0.06 eV时, 对C(3P)+NO(X2 )CO(X1+)+N(4S)反应立体动力学性质进行了理论研究. 在考虑反应物NO转动和振动激发的条件下, 计算了质心坐标系下k-j'矢量(k与j'分别为反应物速度与产物角动量)相关的P(r)分布和k-k'-j'矢量(k'为产物相对速度)相关的P(r)分布. 此外还计算了该反应的三个极化微分截面(2/)(d00/dt), (2/)(d20/dt)以及(2/)(d22+dt). 计算结果表明转动和振动激发对产物取向影响较大而对定向影响较小; 对于三个极化微分截面, 转动激发的影响不大, 而振动激发的影响则较大.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.
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Keywords:
- stereodynamics/
- quasi-classical trajectory method/
- rotational excitation/
- vibrational excitation
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