ENGLISH

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

By Stavros C. Farantos (auth.)

Book information

Publisher
Springer International Publishing
Year
2014
ISBN
978-3-319-09987-3, 978-3-319-09988-0
DOI
10.1007/978-3-319-09988-0
Language
english
Format
PDF
Filesize
6 MB (5993602 bytes)
Series
SpringerBriefs in Molecular Science - SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters
Edition
1
Pages
158\165
Time added
2014-11-10 20:00:00
Theoretical and Computational Chemistry; Physical

Description

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.

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