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arXiv 2102.02552nlin.CDmath.DSphysics.chem-ph
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对称破火山口势能面临界点分叉对动力学匹配的影响

The Influence of a Pitchfork Bifurcation of the Critical Points of a Symmetric Caldera Potential Energy Surface on Dynamical Matching

Y. Geng, M. Katsanikas, M. Agaoglou, S. Wiggins

摘要:

许多有机化学反应受势能面控制,势能面具有火山口的地形特征。如果破火山口具有对称性,则观察到穿过破火山口区域的轨迹表现出被称为动态匹配的现象。动态匹配是一种约束,它仅基于轨迹如何进入破火山口来限制轨迹离开破火山口的方式。在本文中,我们表明,分叉的临界点的破火山口势能面可以破坏动力学匹配,即使对称性的破火山口不受分叉。

英文摘要:

Many organic chemical reactions are governed by potential energy surfaces that have a region with the topographical features of a caldera. If the caldera has a symmetry then trajectories transiting the caldera region are observed to exhibit a phenomenon that is referred to as dynamical matching. Dynamical matching is a constraint that restricts the way in which a trajectory can exit the caldera based solely on how it enters the caldera. In this paper we show that bifurcations of the critical points of the caldera potential energy surface can destroy dynamical matching even when the symmetry of the caldera is not affected by the bifurcation.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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