Properties of Chemically Interesting Potential Energy Surfaces
Authors: Heidrich, Dietmar, Kliesch, Wolfgang, Quapp, Wolfgang
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- About this book
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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.
- Table of contents (4 chapters)
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GuideLines in the Development of the Theory of Chemical Reactivity Using the Potential Energy Surface (PES) Concept
Pages 1-30
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Analysis of Multidimensional Potential Energy Surfaces — Stationary and Critical Points —
Pages 31-100
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Analysis of Multidimensional Potential Energy Surfaces — Paths —
Pages 101-137
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Quantum Chemical PES Calculations: The Proton Transfer Reactions
Pages 138-179
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Table of contents (4 chapters)
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Bibliographic Information
- Bibliographic Information
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- Book Title
- Properties of Chemically Interesting Potential Energy Surfaces
- Authors
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- Dietmar Heidrich
- Wolfgang Kliesch
- Wolfgang Quapp
- Series Title
- Lecture Notes in Chemistry
- Series Volume
- 56
- Copyright
- 1991
- Publisher
- Springer-Verlag Berlin Heidelberg
- Copyright Holder
- Springer-Verlag Berlin Heidelberg
- eBook ISBN
- 978-3-642-93499-5
- DOI
- 10.1007/978-3-642-93499-5
- Softcover ISBN
- 978-3-540-54286-5
- Series ISSN
- 0342-4901
- Edition Number
- 1
- Number of Pages
- VIII, 183
- Number of Illustrations
- 45 b/w illustrations
- Topics
