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Analysis of Multidimensional Potential Energy Surfaces — Stationary and Critical Points —

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Properties of Chemically Interesting Potential Energy Surfaces

Part of the book series: Lecture Notes in Chemistry ((LNC,volume 56))

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Abstract

As outlined in the introducing chapter, the minimizers and the saddle points of index one of the energy functional are corner-stones of most reaction theories in chemistry. Thus the applicability of these theories strongly depends on the availability of mathematical methods, which compute such points in an effective manner. Therefore the current chapter is engaged in the presentation of methods, which enable to compute minima and/or saddles of a PES.

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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 — Stationary and Critical Points —. 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_2

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  • DOI: https://doi.org/10.1007/978-3-642-93499-5_2

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-54286-5

  • Online ISBN: 978-3-642-93499-5

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