Potential Energy Surfaces

Proceedings of the Mariapfarr Workshop in Theoretical Chemistry

Buch | Softcover

VIII, 233 Seiten

1998
Springer Berlin (Verlag)
978-3-540-65106-2 (ISBN)

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Potential Energy Surfaces is a collection of lectures given at the 1996 Mariapfarr Workshop in Theoretical Chemistry, organized by Alexander F. Sax. The Mariapfarr Workshops' aim is to discuss in-depth topics in Theoretical Chemistry. The target group of these workshops is graduate students and postdocs.

Hypersurfaces and Coordinate Systems.- 1 Preliminaries.- 2 Metric spaces.- 3 Vector spaces.- 4 Affine and Euclidian spaces.- 5 Manifolds.- 6 Coordinate systems used for molecules.- References.- The Idea of a Potential Energy Surface.- 1 Introduction.- 2 The removal of translational motion.- 3 Distinguishing electronic and nuclear motions.- 4 The body-fixed Hamiltonian.- 5 Separating electronic and nuclear motions.- 6 The clamped nucleus Hamiltonian.- 7 The Potential Energy Function.- 8 Conclusions.- References.- Interpolation and fitting of potential energy surfaces: Concepts, recipes and applications.- 1 Introduction.- 2 General functional forms.- 3 Specific forms for diatomic and polyatomic systems.- 4 Combination of theoretical and experimental data.- 5 Comparison of different fits in some test cases.- 6 Formulae for Lagrange-, Hermite-and spline-interpolations.- 7 Acknowledgments and literature.- 8 Appendix.- Empirical Classical Force Fields for Molecular Systems.- 1 Introduction.- 2 Choice of the explicit degrees of freedom.- 3 Force field terms.- 4 Conclusion.- References.- The Born-Oppenheimer Expansion: Eigenvalues, Eigenfunctions and Low-Energy Scattering.- 1 Introduction.- 2 Spectral Asymptotics.- 3 Low energy scattering for diatomic molecules.- References.

Erscheint lt. Verlag	18.11.1998
Reihe/Serie	Lecture Notes in Chemistry
Zusatzinfo	VIII, 233 p.
Verlagsort	Berlin
Sprache	englisch
Maße	155 x 235 mm
Gewicht	324 g
Themenwelt	Naturwissenschaften ► Chemie ► Physikalische Chemie
Themenwelt	Naturwissenschaften ► Physik / Astronomie ► Quantenphysik
Schlagworte	Chemistry • Energy • Molecule • Oberfläche • scattering • Theoretical Chemistry • Theoretische Chemie
ISBN-10	3-540-65106-3 / 3540651063
ISBN-13	978-3-540-65106-2 / 9783540651062
Zustand	Neuware