Canonical Approaches to Interatomic Interactions

Part 1: Introduction
1. The Born?Oppenheimer Approximation
2. Potential Energy Surfaces and Its Implications to Chemistry
3. Review of Modern Interpolations and Fitting Methods to Generate Potential Energy Surfaces.
4. The Hellmann?Feynman and the Virial Theorems

Part 2: Canonical Approaches
5. Canonical Approaches to Pairwise Interatomic Interactions
6. Canonical Approaches to Forces in Molecules
7. Canonical Approaches and the Unification of Pairwise Interatomic Interactions

Part 3: Applications and Case Studies
8. Canonical Approaches and the Born?Oppenheimer Approximation
9. Canonical Approaches and the Hellmann?Feynman and the Virial Theorems
10. Canonical Approaches to Generate Potential Energy Surfaces

Part 4: Future Developments
11. Generalization of Canonical Approaches to Multidimensional Potential Energy Surfaces
12. Applications of Canonical Approaches to Molecular Dynamics Simulations

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• Química física

Ionic bond; covalent bond; potential energy surfaces; forces in molecules; hydrogen bond; halogen bond; intermolecular interactions; Born?Oppenheimer approximation; Hellmann?Feynman theorem; Virial theorem