Overview
- 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)
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
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