Canonical Approaches to Interatomic Interactions

Part 1: Introduction to Potential Energy Surfaces

Chapter 1: The Born?Oppenheimer Approximation
1.1: Definitions of key terms
1.2: Underpinning knowledge ('foundational')

Chapter 2: Potential Energy Surfaces and Its Implications to Chemistry
2.1: Molecular Structure
2.2: Molecular Spectroscopy
2.3: Reaction Dynamics

Chapter 3: Review of Modern Interpolations and Fitting Methods to Generate Potential Energy Surfaces.
3.1: Definitions of key terms
3.2: Underpinning knowledge ('foundational')
3.3: Detailed methods/protocols
3.4: Step-by-step guidance on key procedures/processes

Chapter 4: The Hellmann?Feynman and the Virial Theorems
4.1: Definitions of key terms
4.2: Underpinning knowledge ('foundational')

Part 2: Canonical Approaches
Chapter 5: Canonical Approaches to Pairwise Interatomic Interactions
5.1: Introduction
5.2: Methods
5.2.1: Pointwise Force Method
5.2.2: Average Force Method
5.2.3: Structured vs Unstructured Methods
5.3: Case studies
5.3.1 Preliminaries
5.3.2 Case Studies
5.4: Computational Cost and Efficiency
5.4.1: Approximation Accuracy
5.4.2 Approximation Computational Cost
5.4.3 Case Studies of Canonical Approximation Accuracy Versus Computational Cost
5.5: Conclusions


Chapter 6: Canonical Approaches to Forces in Molecules
6.1: Introduction
6.2: Methods
6.2.1 Computational Cost of Force Evaluations
6.2.2 Piecewise Canonical Approximation Error
6.3: Feynman Force Qualitative Properties
6.4: Case studies and Results
6.5: Conclusions

Chapter 7: Canonical Approaches and the Unification of Pairwise Interatomic Interactions
7.1: Introduction
7.2: Case studies and Results
7.3: Discussion and Conclusion

Part 3: Applications and Case Studies
Chapter 8: Canonical Approaches and the Born?Oppenheimer Approximation
8.1: Introduction
8.2: Methods
8.3: Case studies and Results
8.4: Discussion & Conclusions

Chapter 9: Canonical Approaches and the Virial Theorem
9.1: Introduction
9.2: Methods
9.3: Case studies and Results
9.4: Discussion & Conclusions

Chapter 10: Canonical Approaches to Multidimensional Potential Energy Surfaces
10.1: Introduction
10.2: Methods
10.3: Case studies
10.4: Discussion & Conclusion

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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