TY  - BOOK
AU  - Farantos,Stavros C.
ED  - SpringerLink (Online service)
TI  - Nonlinear Hamiltonian Mechanics Applied to Molecular Dynamics: Theory and Computational Methods for Understanding Molecular Spectroscopy and Chemical Reactions 
T2  - SpringerBriefs in Molecular Science,
SN  - 9783319099880
AV  - QD450-801 
U1  - 541.2 23
PY  - 2014///
CY  - Cham
PB  - Springer International Publishing, Imprint: Springer
KW  - chemistry
KW  - Chemistry, Physical organic
KW  - Chemistry
KW  - Theoretical and Computational Chemistry
KW  - Physical Chemistry
N1  - Introduction and Overview -- The Geometry of Hamiltonian Mechanics -- Dynamical Systems -- Quantum and Semiclassical Molecular Dynamics -- Numerical Methods  -- Applications -- Epilogue -- Appendix
N2  - 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
UR  - http://dx.doi.org/10.1007/978-3-319-09988-0
ER  -