REDUCED GRADIENT METHODS AND THEIR RELATION TO REACTION PATHS
作者： WOLFGANG QUAPP
DOI: 10.1142/S0219633603000604
关键词:
摘要: The reaction path is an important concept in theoretical chemistry. We discuss different definitions, their merits as well drawbacks: IRC (steepest descent from saddle), reduced gradient following (RGF), extremals, and some others. Many properties problems are explained by two-dimensional figures. This paper both a review pointer to future research. branching points of RGF curves valley-ridge inflection (VRI) the potential energy surface. These may serve indicators for bifurcations path. VRI calculated with help Branin's method. All features surface independent coordinate system. Besides we also numerical use methods.
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