Nonlinear Hamiltonian Mechanics Applied to Molecular Dynamics

Theory and Computational Methods for Understanding Molecular Spectroscopy and Chemical Reactions
2014
ISBN: 978-3-319-09987-3
Verlag: Springer International Publishing

Buch, Englisch, 158 Seiten, Format (B × H): 155 mm x 235 mm, Gewicht: 3014 g

Reihe: SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters

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.

Zielgruppe

Research

Autoren/Hrsg.

Farantos, Stavros C.

Fachgebiete

• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie
• Naturwissenschaften Physik Angewandte Physik Chemische Physik
• Naturwissenschaften Chemie Physikalische Chemie Chemische Reaktionen, Katalyse
• Naturwissenschaften Physik Elektromagnetismus Mikroskopie, Spektroskopie
• Naturwissenschaften Physik Quantenphysik Atom- und Molekülphysik

Inhaltsverzeichnis

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