The Variational Structure of Gradient Extremals

J Chem Theory Comput. 2012 Mar 13;8(3):927-35. doi: 10.1021/ct200805d. Epub 2012 Feb 16.

Abstract

The gradient extremals can be taken as a representation of reaction paths. We prove that this type of curve possesses a variational nature. We report the conditions such that these curves have the character of a minimal curve. Finally we discuss the relations between the points of these curves being turning points with respect to other special points of the potential energy surface, like the valley-ridge inflection points.