REDUCED GRADIENT METHODS AND THEIR RELATION TO REACTION PATHS
REDUCED GRADIENT METHODS AND THEIR RELATION TO REACTION PATHS
复制标题
减少梯度方法及其与反应路径的关系
DOI：
10.1142/s0219633603000604
复制
发表时间：
2003
影响因子：
2.4
通讯作者：
W. Quapp
中科院分区：
文献类型：
--
作者：
W. Quapp
反应路径是理论化学中的一个重要概念。我们讨论了不同的定义，它们的优点以及它们的缺点：IRC（从鞍点最速下降），约化梯度跟踪（RGF），梯度极值，和其他一些。许多性质和问题用二维图形来解释。本文既是一个回顾，也是对未来研究的一个指针。RGF曲线的分支点是势能面的谷脊拐点（VRI）。这些点可以作为反应路径分叉的指示器。VRI点是用Branin方法计算的。势能面的所有重要特征都与坐标系无关。除了理论上的定义，我们还讨论了数值使用的方法。
The reaction path is an important concept in theoretical chemistry. We discuss different definitions, their merits as well as their drawbacks: IRC (steepest descent from saddle), reduced gradient following (RGF), gradient extremals, and some others. Many properties and problems are explained by two-dimensional figures. This paper is both a review and a pointer to future research. The branching points of RGF curves are valley-ridge inflection (VRI) points of the potential energy surface. These points may serve as indicators for bifurcations of the reaction path. The VRI points are calculated with the help of Branin's method. All the important features of the potential energy surface are independent of the coordinate system. Besides the theoretical definitions, we also discuss the numerical use of the methods.