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Analysis of Multidimensional Potential Energy Surfaces — Paths —

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Properties of Chemically Interesting Potential Energy Surfaces

Part of the book series: Lecture Notes in Chemistry ((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.

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Authors and Affiliations

  1. Sektion Chemie, Universität Leipzig, O-7010, Leipzig, Deutschland

    D. Heidrich

  2. Sektion Mathematik, Universität Leipzig, O-7010, Leipzig, Deutschland

    W. Kliesch & W. Quapp

Authors
  1. D. Heidrich
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  2. W. Kliesch
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  3. W. Quapp
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© 1991 Springer-Verlag Berlin Heidelberg

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Heidrich, D., Kliesch, W., Quapp, W. (1991). Analysis of Multidimensional Potential Energy Surfaces — Paths —. In: Properties of Chemically Interesting Potential Energy Surfaces. Lecture Notes in Chemistry, vol 56. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-93499-5_3

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  • DOI: https://doi.org/10.1007/978-3-642-93499-5_3

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-54286-5

  • Online ISBN: 978-3-642-93499-5

  • eBook Packages: Springer Book Archive

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