Buch, Englisch, Band 71, 233 Seiten, Format (B × H): 155 mm x 235 mm, Gewicht: 382 g
Reihe: Lecture Notes in Chemistry
Proceedings of the Mariapfarr Workshop in Theoretical Chemistry
Buch, Englisch, Band 71, 233 Seiten, Format (B × H): 155 mm x 235 mm, Gewicht: 382 g
Reihe: Lecture Notes in Chemistry
ISBN: 978-3-540-65106-2
Verlag: Springer Berlin Heidelberg
The book contains the lectures given at the theoretical chemistry workshop in 1996 in Mariapfarr, Austria. At the first meeting Brian Sutcliffe discussed the connection of the concept of potential energy surfaces and the Born-Oppenheimer approximation, Alexander Sax gave an overview of the basic concepts and the mathematical apparatus of hypersurfaces, Ralph Jaquet discussed the fitting of calculated energy values in order to obtain analytical representations of potential energy surfaces, Philippe Hünenberger presented empirical force fields, and Markus Klein showed how the Born-Oppenheimer expansion is seen from the mathematical point of view.
Zielgruppe
Research
Autoren/Hrsg.
Weitere Infos & Material
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.
