The Variational Structure of Gradient Extremals
Josep María Bofill, Wolfgang Quapp, Marc Caballero · Journal of Chemical Theory and Computation · 2012
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.