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02584nam a22004575i 4500 |
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978-3-319-09988-0 |
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DE-He213 |
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20151204174231.0 |
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cr nn 008mamaa |
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140922s2014 gw | s |||| 0|eng d |
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|a 9783319099880
|9 978-3-319-09988-0
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|a 10.1007/978-3-319-09988-0
|2 doi
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|d GrThAP
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|a QD450-801
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|a SCI013050
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|a 541.2
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|a Farantos, Stavros C.
|e author.
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|a Nonlinear Hamiltonian Mechanics Applied to Molecular Dynamics
|h [electronic resource] :
|b Theory and Computational Methods for Understanding Molecular Spectroscopy and Chemical Reactions /
|c by Stavros C. Farantos.
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|a Cham :
|b Springer International Publishing :
|b Imprint: Springer,
|c 2014.
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|a XI, 158 p. 36 illus., 27 illus. in color.
|b online resource.
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|a text
|b txt
|2 rdacontent
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|a computer
|b c
|2 rdamedia
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|a online resource
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|a text file
|b PDF
|2 rda
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|a SpringerBriefs in Molecular Science,
|x 2191-5407
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|a Introduction and Overview -- The Geometry of Hamiltonian Mechanics -- Dynamical Systems -- Quantum and Semiclassical Molecular Dynamics -- Numerical Methods -- Applications -- Epilogue -- Appendix.
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|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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|a Chemistry.
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|a Physical chemistry.
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|a Chemistry, Physical and theoretical.
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|a Chemistry.
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|a Theoretical and Computational Chemistry.
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|a Physical Chemistry.
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|a SpringerLink (Online service)
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|t Springer eBooks
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|i Printed edition:
|z 9783319099873
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830 |
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|a SpringerBriefs in Molecular Science,
|x 2191-5407
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856 |
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|u http://dx.doi.org/10.1007/978-3-319-09988-0
|z Full Text via HEAL-Link
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|a ZDB-2-CMS
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|a Chemistry and Materials Science (Springer-11644)
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