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

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...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor principal: Farantos, Stavros C. (Autor)
Autor Corporativo: SpringerLink (Online service)
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Cham : Springer International Publishing : Imprint: Springer, 2014.
Edición:1st ed. 2014.
Colección:SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters,
Temas:
Chemistry, Physical and theoretical.
Physical chemistry.
Theoretical Chemistry.
Physical Chemistry.
Acceso en línea:Texto Completo

MARC

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250 |a 1st ed. 2014. 
264 1 |a Cham :  |b Springer International Publishing :  |b Imprint: Springer,  |c 2014. 
300 |a XI, 158 p. 36 illus., 27 illus. in color.  |b online resource. 
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505 0 |a Introduction and Overview -- The Geometry of Hamiltonian Mechanics -- Dynamical Systems -- Quantum and Semiclassical Molecular Dynamics -- Numerical Methods  -- Applications -- Epilogue -- Appendix. 
520 |a 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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