Nonlinear Hamiltonian Mechanics Applied to Molecular Dynamics

Theory and Computational Methods for Understanding Molecular Spectroscopy and Chemical Reactions

  • Stavros C.¬†Farantos

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


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.


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

Authors and affiliations

  • Stavros C.¬†Farantos
    • 1
  1. 1.Department of ChemistryInstitute of Electronic Structure and Laser, Foundation for Research and Technology - Hellas, University of CreteIraklionGreece

Bibliographic information