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Properties of Chemically Interesting Potential Energy Surfaces

  • Book
  • © 1991

Overview

Authors:
  1. D. Heidrich

    1. Sektion Chemie, Universität Leipzig, Leipzig, Deutschland

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  2. W. Kliesch

    1. Sektion Mathematik, Universität Leipzig, Leipzig, Deutschland

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  3. W. Quapp

    1. Sektion Mathematik, Universität Leipzig, Leipzig, Deutschland

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

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Table of contents (4 chapters)

  1. Front Matter

    Pages I-VIII
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  2. GuideLines in the Development of the Theory of Chemical Reactivity Using the Potential Energy Surface (PES) Concept

    • D. Heidrich, W. Kliesch, W. Quapp
    Pages 1-30

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

    • D. Heidrich, W. Kliesch, W. Quapp
    Pages 31-100

  4. Analysis of Multidimensional Potential Energy Surfaces — Paths —

    • D. Heidrich, W. Kliesch, W. Quapp
    Pages 101-137

  5. Quantum Chemical PES Calculations: The Proton Transfer Reactions

    • D. Heidrich, W. Kliesch, W. Quapp
    Pages 138-179

  6. Back Matter

    Pages 180-188
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Keywords

About this book

Contemporary chemical reaction theory is the characterization of Potential Energy Hypersurfaces (PES). The authors critically analyze chemically and mathematically suitable reaction path definitions. The book presents a simple mathematical analysis of stationary and critical points of the PES. It provides tools for studying chemical reactions by calculating reaction paths and related curves. A further aspect of the book is the dependence of PES properties on approximations used for the analysis. Recent quantum chemical calculations, particularly of single proton transfer processes, and experimental data are compared. The book addresses students and researchers in Theoretical Chemistry, Chemical Kinetics and related fields.

Authors and Affiliations

  • Sektion Chemie, Universität Leipzig, Leipzig, Deutschland

    D. Heidrich

  • Sektion Mathematik, Universität Leipzig, Leipzig, Deutschland

    W. Kliesch, W. Quapp

Bibliographic Information

  • Book Title: Properties of Chemically Interesting Potential Energy Surfaces

  • Authors: D. Heidrich, W. Kliesch, W. Quapp

  • Series Title: Lecture Notes in Chemistry

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

  • Publisher: Springer Berlin, Heidelberg

  • eBook Packages: Springer Book Archive

  • Copyright Information: Springer-Verlag Berlin Heidelberg 1991

  • Softcover ISBN: 978-3-540-54286-5Published: 07 August 1991

  • eBook ISBN: 978-3-642-93499-5Published: 06 December 2012

  • Series ISSN: 0342-4901

  • Series E-ISSN: 2192-6603

  • Edition Number: 1

  • Number of Pages: VIII, 183

  • Number of Illustrations: 45 b/w illustrations

  • Topics: Theoretical and Computational Chemistry, Physical Chemistry

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