发表机构
Universidad Politécnica de Madrid; Universidad Autónoma de Madrid（马德里理工大学; 马德里自治大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
该研究用拉格朗日介数识别Li-NC ↔ Li-CN异构化反应的过渡态与动力学瓶颈，为分析化学反应的振动动力学提供了新方法。
AI 中文摘要
我们使用拉格朗日介数（一种近期开发用于识别海洋输运中动力学瓶颈的工具）研究导致Li-NC ↔ Li-CN异构化反应的振动动力学。遵循能高效识别复杂网络中作为瓶颈的节点的介数中心性度量的思路，拉格朗日介数同样可识别动力学系统中的瓶颈。一方面，本文展示了拉格朗日介数识别过渡态的能力，过渡态是系统为使反应从初始反应物转变为最终产物必须越过的能垒顶部形成的短寿命状态；另一方面，我们还证明拉格朗日介数也能识别其他动力学瓶颈，以及相空间不变结构（如流形、岛链和不变环面），这些结构也对系统复杂的振动动力学负责。
英文摘要
We study the vibrational dynamics that is responsible for Li-NC <-> Li-CN isomerization reaction using the Lagrangian betweenness, a tool recently developed to identify dynamical bottlenecks in the context of oceanographic transport. Following the spirit of the betweenness-centrality metric, which efficiently identifies the nodes that act as bottlenecks in complex networks, the Lagrangian betweenness is similarly capable to identify bottlenecks in dynamical systems. On the one hand, in this paper we show the ability of the Lagrangian betweenness to identify transition states, which are short-lived states that are formed at the top of the energetic barrier that the system must surpass in order to transition the reaction from the (initial) reactants to the (final) products. On the other hand, we also demonstrate that the Lagrangian betweenness is also able to identify other dynamical bottlenecks, and phase-space invariant structures such as manifolds, chains of islands and invariant tori, which are also responsible for the intricate vibrational dynamics of the system.
Comments15 pages, 10 figures
