The stochastic separatrix and the reaction coordinate for complex systems
The stochastic separatrix and the reaction coordinate for complex systems
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DOI：
10.1063/1.3123162
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发表时间：
2009-04-21
影响因子：
4.4
通讯作者：
Schwartz, Steven D.
中科院分区：
文献类型：
--
作者：
Antoniou, Dimitri;Schwartz, Steven D.
我们提出了一种新的方法来识别的自由度，其中包括在一个复杂的系统的反应坐标。该方法开始与反应轨迹的合奏的生成。每个轨迹分析其equicommittor位置或过渡态，然后过渡态系综被确定为随机分界线。数值分析的点沿着的分界线的坐标位置的变化正确地识别组件的反应坐标在一个测试系统的双井耦合到一个促进振动和浴的线性耦合振荡器。
We present a new approach to the identification of degrees of freedom which comprise a reaction coordinate in a complex system. The method begins with the generation of an ensemble of reactive trajectories. Each trajectory is analyzed for its equicommittor position or transition state; then the transition state ensemble is identified as the stochastic separatrix. Numerical analysis of the points along the separatrix for variability of coordinate location correctly identifies the components of the reaction coordinate in a test system of a double well coupled to a promoting vibration and a bath of linearly coupled oscillators.