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Nonlinear Hamiltonian Mechanics Applied to Molecular Dynamics: Theory and Computational Methods for Understanding Molecular Spectroscopy and Chemical Reactions: SpringerBriefs in Molecular Science

Autor Stavros C. Farantos
en Limba Engleză Paperback – 8 oct 2014
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.
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Specificații

ISBN-13: 9783319099873
ISBN-10: 3319099876
Pagini: 158
Ilustrații: XI, 158 p. 36 illus., 27 illus. in color.
Dimensiuni: 155 x 235 x 10 mm
Greutate: 0.25 kg
Ediția:2014
Editura: Springer International Publishing
Colecția Springer
Seriile SpringerBriefs in Molecular Science, SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters

Locul publicării:Cham, Switzerland

Public țintă

Research

Cuprins

Introduction and Overview.- The Geometry of Hamiltonian Mechanics.- Dynamical Systems.- Quantum and Semiclassical Molecular Dynamics.- Numerical Methods .- Applications.- Epilogue.- Appendix.

Recenzii

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)

Caracteristici

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