Theoretical Chemistry Accounts

, 132:1305

Search of manifolds of nonsymmetric Valley-Ridge inflection points on the potential energy surface of HCN

Regular Article

DOI: 10.1007/s00214-012-1305-9

Cite this article as:
Schmidt, B. & Quapp, W. Theor Chem Acc (2013) 132: 1305. doi:10.1007/s00214-012-1305-9

Abstract

The potential energy surface (PES) 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. For the first time, we were able to find not only singular nonsymmetric VRI points, but also whole VRI manifolds on the PES of HCN.

Keywords

Potential energy surfaceValley-Ridge inflectionPoint bifurcation of reaction pathsManifold of VRIs

Copyright information

© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  1. 1.LeipzigGermany
  2. 2.Mathematisches InstitutUniversität LeipzigLeipzigGermany