03324nam 22006255 450 991029864120332120200909061946.03-319-09988-410.1007/978-3-319-09988-0(CKB)3710000000248956(EBL)1968538(OCoLC)893678331(SSID)ssj0001353795(PQKBManifestationID)11895980(PQKBTitleCode)TC0001353795(PQKBWorkID)11317532(PQKB)11789134(MiAaPQ)EBC1968538(DE-He213)978-3-319-09988-0(PPN)181349779(EXLCZ)99371000000024895620140922d2014 u| 0engur|n|---|||||txtccrNonlinear Hamiltonian Mechanics Applied to Molecular Dynamics[electronic resource] Theory and Computational Methods for Understanding Molecular Spectroscopy and Chemical Reactions /by Stavros C. Farantos1st ed. 2014.Cham :Springer International Publishing :Imprint: Springer,2014.1 online resource (165 p.)SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters,2730-7751Description based upon print version of record.3-319-09987-6 Includes bibliographical references and index at the end of each chapters.Introduction and Overview -- The Geometry of Hamiltonian Mechanics -- Dynamical Systems -- Quantum and Semiclassical Molecular Dynamics -- Numerical Methods  -- Applications -- Epilogue -- Appendix.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.SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters,2730-7751Chemistry, Physical and theoreticalPhysical chemistryTheoretical and Computational Chemistryhttps://scigraph.springernature.com/ontologies/product-market-codes/C25007Physical Chemistryhttps://scigraph.springernature.com/ontologies/product-market-codes/C21001Chemistry, Physical and theoretical.Physical chemistry.Theoretical and Computational Chemistry.Physical Chemistry.514.74Farantos Stavros Cauthttp://id.loc.gov/vocabulary/relators/aut1059320MiAaPQMiAaPQMiAaPQBOOK9910298641203321Nonlinear Hamiltonian Mechanics Applied to Molecular Dynamics2505289UNINA