Nonlinear Hamiltonian Mechanics Applied to Molecular Dynamics

Theory and Computational Methods for Understanding Molecular Spectroscopy and Chemical Reactions

Nonfiction, Science & Nature, Science, Chemistry, Physical & Theoretical
Cover of the book Nonlinear Hamiltonian Mechanics Applied to Molecular Dynamics by Stavros C. Farantos, Springer International Publishing
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Author: Stavros C. Farantos ISBN: 9783319099880
Publisher: Springer International Publishing Publication: September 22, 2014
Imprint: Springer Language: English
Author: Stavros C. Farantos
ISBN: 9783319099880
Publisher: Springer International Publishing
Publication: September 22, 2014
Imprint: Springer
Language: English

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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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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