LEADER 03324nam 22006255 450 001 9910298641203321 005 20200909061946.0 010 $a3-319-09988-4 024 7 $a10.1007/978-3-319-09988-0 035 $a(CKB)3710000000248956 035 $a(EBL)1968538 035 $a(OCoLC)893678331 035 $a(SSID)ssj0001353795 035 $a(PQKBManifestationID)11895980 035 $a(PQKBTitleCode)TC0001353795 035 $a(PQKBWorkID)11317532 035 $a(PQKB)11789134 035 $a(MiAaPQ)EBC1968538 035 $a(DE-He213)978-3-319-09988-0 035 $a(PPN)181349779 035 $a(EXLCZ)993710000000248956 100 $a20140922d2014 u| 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 10$aNonlinear Hamiltonian Mechanics Applied to Molecular Dynamics$b[electronic resource] $eTheory and Computational Methods for Understanding Molecular Spectroscopy and Chemical Reactions /$fby Stavros C. Farantos 205 $a1st ed. 2014. 210 1$aCham :$cSpringer International Publishing :$cImprint: Springer,$d2014. 215 $a1 online resource (165 p.) 225 1 $aSpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters,$x2730-7751 300 $aDescription based upon print version of record. 311 $a3-319-09987-6 320 $aIncludes bibliographical references and index at the end of each chapters. 327 $aIntroduction and Overview -- The Geometry of Hamiltonian Mechanics -- Dynamical Systems -- Quantum and Semiclassical Molecular Dynamics -- Numerical Methods  -- Applications -- Epilogue -- Appendix. 330 $aThis brief presents numerical methods for describing and calculating invariant phase space structures, as well as solving the classical and quantum equations of motion for polyatomic molecules. Examples covered include simple model systems to realistic cases of molecules spectroscopically studied. Vibrationally excited and reacting molecules are nonlinear dynamical systems, and thus, nonlinear mechanics is the proper theory to elucidate molecular dynamics by investigating invariant structures in phase space. Intramolecular energy transfer, and the breaking and forming of a chemical bond have now found a rigorous explanation by studying phase space structures. 410 0$aSpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters,$x2730-7751 606 $aChemistry, Physical and theoretical 606 $aPhysical chemistry 606 $aTheoretical and Computational Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C25007 606 $aPhysical Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C21001 615 0$aChemistry, Physical and theoretical. 615 0$aPhysical chemistry. 615 14$aTheoretical and Computational Chemistry. 615 24$aPhysical Chemistry. 676 $a514.74 700 $aFarantos$b Stavros C$4aut$4http://id.loc.gov/vocabulary/relators/aut$01059320 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910298641203321 996 $aNonlinear Hamiltonian Mechanics Applied to Molecular Dynamics$92505289 997 $aUNINA