Nonlinear Hamiltonian mechanics applied to molecular dynamics [electronic resource] : theory and computational methods for understanding molecular spectroscopy and chemical reactions / Stavros C. Farantos.

Nonlinear Hamiltonian mechanics applied to molecular dynamics [electronic resource] : theory and computational methods for understanding molecular spectroscopy and chemical reactions / Stavros C. Farantos.

9783319099880 electronic book
3319099884 electronic book
9783319099873
3319099876

Cham : Springer, 2014.

English

1 online resource (xi, 158 pages) : illustrations (some color).

10.1007/978-3-319-09988-0 doi

QA614.83

530.15

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.

Includes bibliographical references and index.

Access limited to authorized users.

Online resource; title from PDF title page (SpringerLink, viewed October 8, 2014).

SpringerBriefs in molecular science. Electrical and magnetic properties of atoms, molecules, and clusters, 2191-5407

Print version: 9783319099873

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