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.
• Physical Description: XI, 158 p. 36 illus., 27 illus. in color. online resource.
• ISBN: 9783319099880
• ISSN: 2191-5407

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.