Benjamin Schmidt and Wolfgang Quapp

Theoret Chem Acc 132 (2012) 1305-1313


Search of Manifolds of Nonsymmetric Valley-Ridge Inflection Points on the
Potential Energy Surface of HCN


Abstract
The potential energy surface of a chemical reaction contains Valley-Ridge
inflection points (VRI) if -- an often occurring phenomenon -- 
the reaction path branches. In this paper, we introduce a new direct search method 
to detect these VRI points. It is based on an inductive execution of Gauss-Newton steps.
Thus, for the first time we were able to find not only singular nonsymmetric VRI points, 
but whole VRI manifolds on the potential energy surface of HCN.


keywords:
Potential Energy Surface; Valley-Ridge Inflection Point;
 Bifurcation of Reaction Paths; Manifold of VRIs