Potential Energy Surfaces
Subtitle: Proceedings of the Mariapfarr Workshop in Theoretical Chemistry
By: edited by Alexander F. Sax
Contributors: SpringerLink (Online service)
Series: Lecture Notes in Chemistry -- 71
Published: 1999
Language: eng
Format: [electronic resource] :
Number of pages: 233
ISBN-13: 9783642468797
Subjects: Quantum theory; Theoretical and Computational Chemistry; Chemistry; Spintronics Quantum Information Technology
Description: 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.
Table of contents: title: Hypersurfaces and Coordinate Systems; title: 1 Preliminaries; title: 2 Metric spaces; title: 3 Vector spaces; title: 4 Affine and Euclidian spaces; title: 5 Manifolds; title: 6 Coordinate systems used for molecules; title: References; title: The Idea of a Potential Energy Surface; title: 1 Introduction; title: 2 The removal of translational motion; title: 3 Distinguishing electronic and nuclear motions; title: 4 The body-fixed Hamiltonian; title: 5 Separating electronic and nuclear motions; title: 6 The clamped nucleus Hamiltonian; title: 7 The Potential Energy Function; title: 8 Conclusions; title: References; title: Interpolation and fitting of potential energy surfaces: Concepts, recipes and applications; title: 1 Introduction; title: 2 General functional forms; title: 3 Specific forms for diatomic and polyatomic systems; title: 4 Combination of theoretical and experimental data; title: 5 Comparison of different fits in some test cases; title: 6 Formulae for Lagrange-, Hermite-and spline-interpolations; title: 7 Acknowledgments and literature; title: 8 Appendix; title: Empirical Classical Force Fields for Molecular Systems; title: 1 Introduction; title: 2 Choice of the explicit degrees of freedom; title: 3 Force field terms; title: 4 Conclusion; title: References; title: The Born-Oppenheimer Expansion: Eigenvalues, Eigenfunctions and Low-Energy Scattering; title: 1 Introduction; title: 2 Spectral Asymptotics; title: 3 Low energy scattering for diatomic molecules; title: References.