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Multidimensional Frictional Coupling Effect in the Photoisomerization of trans-Stilbene

机译:反式-二苯乙烯的光异构化中的多维摩擦耦合效应

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A model based on two coupled generalized Langevin equations is proposed to investigate the trans-stilbene photoisomerization dynamics. In this model, a system which has two independent coordinates is considered and these two system coordinates are coupled to the same harmonic bath. The direct coupling between the system coordinates is assumed negligible and these two coordinates influence each other through the frictional coupling mediated by solvent molecules. From the Hamiltonian which is equivalent to the coupled generalized Langevin equations, we obtain the transition state theory rate constants of the stilbene photoisomerization. The rates obtained from this model are compared to experimental results in n-alkane solvents.
机译:提出了一个基于两个耦合的广义Langevin方程的模型,以研究反式二苯乙烯的光异构化动力学。在该模型中,考虑具有两个独立坐标的系统,并将这两个系统坐标耦合到同一谐波浴。假设系统坐标之间的直接耦合可忽略不计,并且这两个坐标通过溶剂分子介导的摩擦耦合相互影响。从等效于耦合广义朗文方程的哈密顿量,我们获得了二苯乙烯光异构化的过渡态理论速率常数。从该模型获得的速率与在正构烷烃溶剂中的实验结果进行比较。

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