The Variational Structure of Gradient Extremals.

J Chem Theory Comput

Institut de Química Teòrica i Computacional, Universitat de Barcelona (IQTCUB), C/Martí i Franquès, 1, 08028 Barcelona, Catalunya, Spain.

Published: March 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.

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http://dx.doi.org/10.1021/ct200805dDOI Listing

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