Nonlinear Hamiltonian Mechanics Applied to Molecular Dynamics Theory and Computational Methods for Understanding Molecular Spectroscopy and Chemical Reactions /

• Main Author: Farantos, Stavros C. (Author)
• Corporate Author: SpringerLink (Online service)
• Format: Electronic eBook
• Language: English
• Published: Cham : Springer International Publishing : Imprint: Springer, 2014.
• Series: SpringerBriefs in Molecular Science,
• Subjects: Chemistry.; Physical chemistry.; Chemistry, Physical and theoretical.; Theoretical and Computational Chemistry.; Physical Chemistry.

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. V...

Table of Contents:

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