利用渐近轨迹识别相空间中的反应路径
Identifying Reaction Pathways in Phase Space via Asymptotic Trajectories
摘要：
在本文中，我们重新审视的反应性地图和反应性带的概念，作为一种替代使用微扰理论的化学反应的相空间几何形状的确定。我们引入了一个重新制定的度量，称为渐近轨迹指标，和一个有效的算法来获得反应性边界。我们证明，这种方法有足够的精度来重现相空间结构，如旋转门的一维模型的乙烯酮异构化在外场。渐近轨迹指标可以应用到高维系统耦合到Langevin浴，我们证明了一个三维模型的乙烯酮异构化。
英文摘要：
In this paper, we revisit the concepts of the reactivity map and the reactivity bands as an alternative to the use of perturbation theory for the determination of the phase space geometry of chemical reactions. We introduce a reformulated metric, called the asymptotic trajectory indicator, and an efficient algorithm to obtain reactivity boundaries. We demonstrate that this method has sufficient accuracy to reproduce phase space structures such as turnstiles for a 1D model of the isomerization of ketene in an external field. The asymptotic trajectory indicator can be applied to higher dimensional systems coupled to Langevin baths as we demonstrate for a 3D model of the isomerization of ketene.
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