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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Quantitative Calculation of Product Rovibrational Distributions from Atom-Diatom Exchange Reactions
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Quantitative Calculation of Product Rovibrational Distributions from Atom-Diatom Exchange Reactions

机译：原子-硅藻交换反应产物旋转振动分布的定量计算

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摘要

We describe a rapid, accurate method for calculating rovibrational distributions in diatomic products from elementary chemical reactions. The basis of the model is momentum interconversion at a critical configuration defined in terms of molecular dimensions of the species involved. This approach shares common elements with recent models of inelastic processes and the kinematic reactive model of Elsum and Gordon. We point out that these and related approaches represent a development of Newtonian mechanics equivalent to that followed in the conventional formulation of classical mechanics, but one in which motive force for change at the molecular level is attributed to dp/dt rather than to dV/dq. This leads to a particularly transparent form of mechanics that uses only familiar data such as bond length, mass, spectroscopic constants, and velocity, yet may be applied to the highly resolved single collision experiments of molecular reaction dynamics. We describe key aspects of the computational method, e.g., the definition of the critical configuration, the disposal of reaction enthalpy, the manner of assigning product vibrational states, and the way in which conservation of energy is ensured. Examples are chosen to illustrate the range of reactions to which the method may be applied. Each would represent a challenge to conventional theory. We show that velocity-angular momentum diagrams may be used to interpret data and to give physical insight into the origins of observed rotational distributions. Good agreement is obtained between experimental and calculated (v,j) distributions for a wide range of elementary reactions suggesting that our model, despite its simplicity, captures the principal physics of chemical change at the molecular level.
机译：我们描述了一种快速，准确的方法，用于从基本化学反应计算双原子产物中的振动分布。该模型的基础是动能互变，其临界结构取决于所涉及物种的分子尺寸。这种方法与非弹性过程的最新模型以及Elsum和Gordon的运动学反应模型具有相同的要素。我们指出，这些方法和相关方法代表了牛顿力学的发展，与经典力学的常规公式等效，但是其中分子水平上的变化动力归因于dp / dt而不是dV / dq 。这导致了一种特别透明的力学形式，它仅使用诸如键长，质量，光谱常数和速度之类的熟悉数据，但仍可应用于分子反应动力学的高度解析的单次碰撞实验。我们描述了计算方法的关键方面，例如，关键构型的定义，反应焓的处理，分配产品振动状态的方式以及确保节能的方式。选择实施例以说明可应用该方法的反应范围。每个都将代表对传统理论的挑战。我们表明，速度角动量图可用于解释数据并为观察到的旋转分布的起源提供物理见解。在各种基本反应的实验和计算（v，j）分布之间都取得了良好的一致性，这表明尽管模型简单，但它在分子水平上反映了化学变化的主要物理原理。

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