Honvault P, Bussery-Honvault B, Launay J-M, Aoiz F J, Bañares L
LPM, UMR CNRS 6624 and University of Franche-Comté, Campus de la Bouloie, 25030 Besançon Cedex, France.
J Chem Phys. 2006 Apr 21;124(15):154314. doi: 10.1063/1.2187007.
Time-independent quantum mechanical (QM) and quasiclassical trajectory (QCT) scattering calculations have been carried out for the C(1D) + H2 --> CH + H reaction at a collision energy of 80 meV on a newly developed ab initio potential energy surface [B. Bussery-Honvault et al., Phys. Chem. Chem. Phys. 7, 1476 (2005)] of 1 1A" symmetry, corresponding to the second singlet state 1 1B1 of CH2. A general good agreement has been found between the QM and QCT rotational distributions and differential cross sections (DCSs). In both cases, DCSs are strongly peaked in the forward direction with a small contribution in the backward direction in contrast with those obtained on the 1 1A' surface, which are nearly symmetric. Rotational distributions obtained on the 1 1A" surface are somewhat colder than those calculated on the 1 1A' surface. The specific dynamics and the contribution of the 1 1A" surface to the overall reactivity of this system are discussed.
在一个新开发的具有(1^1A'')对称性的从头算势能面上[B. Bussery - Honvault等人，《物理化学化学物理》7, 1476 (2005)]，对应于(CH_2)的第二单重态(1^1B_1)，对碰撞能量为(80)毫电子伏的(C(^1D) + H_2 \to CH + H)反应进行了与时间无关的量子力学（QM）和准经典轨迹（QCT）散射计算。在QM和QCT的转动分布以及微分截面（DCSs）之间发现了总体良好的一致性。在这两种情况下，DCSs在向前方向上强烈峰值化，在向后方向上贡献很小，这与在(1^1A')表面上得到的结果相反，后者几乎是对称的。在(1^1A'')表面上获得的转动分布比在(1^1A')表面上计算的分布稍冷。讨论了(1^1A'')表面的具体动力学及其对该系统整体反应性的贡献。
