通过动力学过渡态的反应动力学
Reaction dynamics through kinetic transition states
摘要：
系统从一种状态到另一种状态的转换通常由系统相空间中的瓶颈介导。在化学中，这些瓶颈被称为\emph{transition states}，系统必须通过这些瓶颈才能从反应物演变为产物。化学反应通常与反应物和产物状态对应的构型变化有关，例如，两种不同的异构体或分子或团簇的未解离和解离状态。在这封信中，我们报告了一种新型的瓶颈，介导的\emph{kinetic}，而不是配置的变化。讨论了这种\emph{kinetic transition states}的相空间结构及其在三原子分子转动振动中的动力学意义。更一般的相关相空间结构与重要的动力学影响的轮廓。
英文摘要：
The transformation of a system from one state to another is often mediated by a bottleneck in the system's phase space. In chemistry these bottlenecks are known as \emph{transition states} through which the system has to pass in order to evolve from reactants to products. The chemical reactions are usually associated with configurational changes where the reactants and products states correspond, e.g., to two different isomers or the undissociated and dissociated state of a molecule or cluster. In this letter we report on a new type of bottleneck which mediates \emph{kinetic} rather than configurational changes. The phase space structures associated with such \emph{kinetic transition states} and their dynamical implications are discussed for the rotational vibrational motion of a triatomic molecule. An outline of more general related phase space structures with important dynamical implications is given.
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