Influence of external driving on decays in the geometry of the LiCN isomerization.
Influence of external driving on decays in the geometry of the LiCN isomerization.
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外部驱动对 LiCN 异构化几何衰减的影响。
DOI：
10.1063/5.0015509
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发表时间：
2020
期刊：
影响因子：
--
通讯作者：
R. Hernandez
中科院分区：
文献类型：
--
作者：
Matthias Feldmaier;Johannes Reiff;R. M. Benito;F. Borondo;J. Main;R. Hernandez
过渡态理论的框架依赖于确定识别反应性的几何结构。它取代了长时间遵循许多轨迹的艰苦练习，以提供化学反应速率和途径。在本文中，最近在构建这种几何形状，即使在时间依赖性系统的进展适用于由外场驱动的LiCN → LiNC异构化反应。我们得到衰减率的反应物人口接近过渡态的轨迹，并接近它的动力学利用当地的属性。我们发现，外部驱动有很大的影响，这些衰减率相比，非驱动异构化反应。这反过来又为通过外部时间依赖场控制化学反应的可能性提供了新的证据。
The framework of transition state theory relies on the determination of a geometric structure identifying reactivity. It replaces the laborious exercise of following many trajectories for a long time to provide chemical reaction rates and pathways. In this paper, recent advances in constructing this geometry even in time-dependent systems are applied to the LiCN ⇌ LiNC isomerization reaction driven by an external field. We obtain decay rates of the reactant population close to the transition state by exploiting local properties of the dynamics of trajectories in and close to it. We find that the external driving has a large influence on these decay rates when compared to the non-driven isomerization reaction. This, in turn, provides renewed evidence for the possibility of controlling chemical reactions, like this one, through external time-dependent fields.