The dynamical study of O(1D) + HCl(v = 0, j = 0) reaction at hyperthermal collision energies.
The dynamical study of O(1D) + HCl(v = 0, j = 0) reaction at hyperthermal collision energies.
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DOI：
10.1186/1752-153x-7-177
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发表时间：
2013-11-15
影响因子：
--
通讯作者：
Zheng Y
中科院分区：
文献类型：
--
作者：
Ge M;Yang H;Zheng Y
用准经典轨道方法计算了O(1D) + HCl → OH + Cl(R1)和O(1D) + HCl → ClO + H(R2)反应在超热碰撞能(60.0，90.0和120.0卡/摩尔)下的反应轨迹。计算了反应几率和积分截面。研究了两种通道的乘积旋转分布以及乘积旋转对准参数。此外，还通过角分布函数(关于初/终速度矢量和产物旋转角动量矢量)预测了产物的排列和取向。为了更深入地理解试剂和产物相对速度之间的矢量相关性的性质，计算了微分截面_PDDCS00的自然推广。OH- + -Cl通道是主要的产物通道，基本上具有各向同性的旋转分布。发现ClO + H通道具有明显的旋转极化。标题反应的两个通道具有不同的动力学特征，尤其是立体动力学特征。除R2反应在碰撞能为60.0千卡/摩尔和120.0千卡/摩尔时外，大多数反应是直接进行的。对于R1/R2反应，取向和取向效应很弱/很强。势能面上的势垒结构和超热碰撞能可能导致了动力学效应。
The quasi-classical trajectory calculations for O(1D) + HCl → OH + Cl (R1) and O(1D) + HCl → ClO + H (R2) reactions have been performed at hyperthermal collision energies (60.0, 90.0, and 120.0 kal/mol) on the 1A' state. Reaction probabilities and integral cross sections are calculated. The product rotational distributions for the two channels, and the product rotational alignment parameters are investigated. Also, the alignment and the orientation of the products have been predicted through the angular distribution functions (concerning the initial/final velocity vector, and the product rotational angular momentum vector). To have a deeper understanding of the natures of the vector correlation between reagent and product relative velocities, a natural generalization of the differential cross section __PDDCS00, is calculated. The OH + Cl channel is the main product channel and is observed to have essentially isotropic rotational distributions. The ClO + H channel is found to be clearly rotationally polarized. The dynamical, especially the stereodynamical characters are quite different for the two channels of the title reaction. Most reactions occur directly, except for R2 reaction at the collision energies of 60.0 and 120.0 kcal/mol. The alignment and orientation effects are weak/strong for R1/R2 reaction. The well structure on the potential energy surface and hyperthermal collision energies might result in the dynamical effects.