One-dimensional reaction coordinates for diffusive activated rate processes in many dimensions
One-dimensional reaction coordinates for diffusive activated rate processes in many dimensions
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DOI：
10.1063/1.1818091
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发表时间：
2005-01-01
影响因子：
4.4
通讯作者：
Szabo, A
中科院分区：
文献类型：
--
作者：
Berezhkovskii, A;Szabo, A
对于由鞍点区域的扩散交叉控制的多维激活速率过程，我们表明即使扩散各向异性是任意的，也可以构造一维反应坐标。使用沿该坐标的平均力势发现的速率常数与多维克莱默-兰格理论预测的速率常数相同。该反应坐标最小化使用试验反应坐标获得的一维速率常数，并且与随机分离线（将反应物与产物分开的过渡态）正交。 (C) 2005 年美国物理研究所。
For multidimensional activated rate processes controlled by diffusive crossing of a saddle point region, we show that a one-dimensional reaction coordinate can be constructed even when the diffusion anisotropy is arbitrary. The rate constant, found using the potential of mean force along this coordinate, is identical to that predicted by the multidimensional Kramers-Langer theory. This reaction coordinate minimizes the one-dimensional rate constant obtained using a trial reaction coordinate and is orthogonal to the stochastic separatrix, the transition state that separates reactants from products. (C) 2005 American Institute of Physics.