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Nonlinear Hamiltonian Mechanics Applied to Molecular Dynamics

Theory and Computational Methods for Understanding Molecular Spectroscopy and Chemical Reactions

  • Book
  • © 2014

Overview

Authors:
  1. Stavros C. Farantos

    1. Department of Chemistry, Institute of Electronic Structure and Laser, Foundation for Research and Technology - Hellas, University of Crete, Iraklion, Greece

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  • Examples from model systems and real molecules
  • Combines theory and numerical applications to facilitate understanding
  • Includes supplementary material: sn.pub/extras

Part of the book series: SpringerBriefs in Molecular Science (BRIEFSMOLECULAR)

Part of the book sub series: SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters (BRIEFSMAGNET)

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Table of contents (7 chapters)

  1. Front Matter

    Pages i-xi
    Download chapter PDF

  2. Introduction and Overview

    • Stavros C. Farantos
    Pages 1-11

  3. The Geometry of Hamiltonian Mechanics

    • Stavros C. Farantos
    Pages 13-31

  4. Dynamical Systems

    • Stavros C. Farantos
    Pages 33-54

  5. Quantum and Semiclassical Molecular Dynamics

    • Stavros C. Farantos
    Pages 55-77

  6. Numerical Methods

    • Stavros C. Farantos
    Pages 79-101

  7. Applications

    • Stavros C. Farantos
    Pages 103-121

  8. Epilogue

    • Stavros C. Farantos
    Pages 123-124

  9. Back Matter

    Pages 125-158
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Keywords

About this book

This brief presents numerical methods for describing and calculating invariant phase space structures, as well as solving the classical and quantum equations of motion for polyatomic molecules. Examples covered include simple model systems to realistic cases of molecules spectroscopically studied.

Vibrationally excited and reacting molecules are nonlinear dynamical systems, and thus, nonlinear mechanics is the proper theory to elucidate molecular dynamics by investigating invariant structures in phase space. Intramolecular energy transfer, and the breaking and forming of a chemical bond have now found a rigorous explanation by studying phase space structures.

Reviews

From the book reviews:

“The book will not only be useful to chemists interested in mathematics, but also to mathematicians willing to start collaborations with chemists, as it is written in a language fully accessible to mathematicians.” (Giuseppe Gaeta, zbMATH, Vol. 1304, 2015)

Authors and Affiliations

  • Department of Chemistry, Institute of Electronic Structure and Laser, Foundation for Research and Technology - Hellas, University of Crete, Iraklion, Greece

    Stavros C. Farantos

Bibliographic Information

  • Book Title: Nonlinear Hamiltonian Mechanics Applied to Molecular Dynamics

  • Book Subtitle: Theory and Computational Methods for Understanding Molecular Spectroscopy and Chemical Reactions

  • Authors: Stavros C. Farantos

  • Series Title: SpringerBriefs in Molecular Science

  • DOI: https://doi.org/10.1007/978-3-319-09988-0

  • Publisher: Springer Cham

  • eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)

  • Copyright Information: The Author(s) 2014

  • Softcover ISBN: 978-3-319-09987-3Published: 08 October 2014

  • eBook ISBN: 978-3-319-09988-0Published: 22 September 2014

  • Series ISSN: 2191-5407

  • Series E-ISSN: 2191-5415

  • Edition Number: 1

  • Number of Pages: XI, 158

  • Number of Illustrations: 9 b/w illustrations, 27 illustrations in colour

  • Topics: Theoretical and Computational Chemistry, Physical Chemistry

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