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The Variational Structure of Gradient Extremals.

 The Variational Structure of Gradient Extremals


J.M. Bofill, W. Quapp, M. Caballero.

 J. Chem. Theory Comput., 8 (2012) 927.



Left panel: PES associated to the mechanism of the reaction A → B + C. The mechanism for this reaction consists of two elementary reactions, namely, A → B and A → C. Each product is associated with different minimums in the PES. Right panel: GE in the enlarged center of the left panel. VRI: The valley from minimum B separates into two valleys over the SPs and a ridgebetween. The VRI point is crossed by the GE, whichconnects the two adjacent SPs.