Stavros C. Farantos
Nonlinear Hamiltonian Mechanics Applied to Molecular Dynamics
Theory and Computational Methods for Understanding Molecular Spectroscopy and Chemical Reactions
Paperback Engels 2014 2014e druk 9783319099873Levertijd ongeveer 9 werkdagen
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Samenvatting
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.
Specificaties
ISBN13:9783319099873
Taal:Engels
Bindwijze:paperback
Aantal pagina's:158
Uitgever:Springer International Publishing
Druk:2014
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Inhoudsopgave
Introduction and Overview.- The Geometry of Hamiltonian Mechanics.- Dynamical Systems.- Quantum and Semiclassical Molecular Dynamics.- Numerical Methods .- Applications.- Epilogue.- Appendix.
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