Nonlinear Hamiltonian Mechanics Applied to Molecular Dynamics - Theory and computational methods for understanding molecular spectroscopy and chemical reactions

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.

List of contents

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

Summary

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.

Additional text

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)

Report

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)

Product details

• Authors: Stavros Farantos, Stavros C Farantos, Stavros C. Farantos
• Publisher: Springer, Berlin
• Languages: English
• Product format: Paperback / Softback
• Released: 01.09.2014
• EAN: 9783319099873
• ISBN: 978-3-31-909987-3
• No. of pages: 158
• Dimensions: 158 mm x 236 mm x 7 mm
• Weight: 303 g
• Illustrations: XI, 158 p. 36 illus., 27 illus. in color.
• Series: SpringerBriefs in Molecular Science; SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters; SpringerBriefs in Molecular Science / SpringerBriefs in Electrical and Magnetic Properties of Atoms,; SpringerBriefs in Molecular Science; SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters
• Subjects: Natural sciences, medicine, IT, technology > Chemistry > Theoretical chemistry; Physikalische Chemie, C, Chemistry and Materials Science, Physical Chemistry, Theoretical and Computational Chemistry, Chemistry, Physical and theoretical, Theoretical Chemistry, Spectroscopy Models