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Analysis of Multidimensional Potential Energy Surfaces — Paths —

  • D. Heidrich
  • W. Kliesch
  • W. Quapp
Chapter
Part of the Lecture Notes in Chemistry book series (LNC, volume 56)

Abstract

We assume a chemical reaction along a valley path crossing a saddle point (SP1) of the PES. We at first also assume no occurrence of zero eigenvalues of the Hessian orthogonal on the path, which would exclude valley path bifurcation. Starting from a minimum in the direction of the eigenvector of the weakest positive eigenvalue of H(x) upwards in the energy mountains, a simple and deep valley will be traced.

Keywords

Saddle Point Contour Line Bifurcation Point Steep Descent Configuration Space 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 1991

Authors and Affiliations

  • D. Heidrich
    • 1
  • W. Kliesch
    • 2
  • W. Quapp
    • 2
  1. 1.Sektion ChemieUniversität LeipzigLeipzigDeutschland
  2. 2.Sektion MathematikUniversität LeipzigLeipzigDeutschland

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