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© 2014

Nonlinear Hamiltonian Mechanics Applied to Molecular Dynamics

Theory and Computational Methods for Understanding Molecular Spectroscopy and Chemical Reactions

Book

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

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

Table of contents

  1. Front Matter
    Pages i-xi
  2. Stavros C. Farantos
    Pages 1-11
  3. Stavros C. Farantos
    Pages 13-31
  4. Stavros C. Farantos
    Pages 33-54
  5. Stavros C. Farantos
    Pages 55-77
  6. Stavros C. Farantos
    Pages 79-101
  7. Stavros C. Farantos
    Pages 103-121
  8. Stavros C. Farantos
    Pages 123-124
  9. Back Matter
    Pages 125-158

About this book

Introduction

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.

Keywords

Chemical Dynamics Modeling of Chemical Reactions Non-linear Dynamics Phase Space Structures Quantum Dynamics Semi-classical Theory Spectroscopy Models

Authors and affiliations

  1. 1.Department of ChemistryInstitute of Electronic Structure and Laser, Foundation for Research and Technology - Hellas, University of CreteIraklionGreece

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
  • Series Abbreviated Title SpringerBriefs in Molecular
  • DOI https://doi.org/10.1007/978-3-319-09988-0
  • Copyright Information The Author(s) 2014
  • Publisher Name Springer, Cham
  • eBook Packages Chemistry and Materials Science Chemistry and Material Science (R0)
  • Softcover ISBN 978-3-319-09987-3
  • eBook ISBN 978-3-319-09988-0
  • 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
  • Buy this book on publisher's site

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)