Description
Typical pathways for modelling interatomic interactions involve the plotting of potential energy against radial displacement, but such approaches can be computationally costly. Canonical Approaches to Interatomic Interactions: Theory and Applications provides an overview of the field and presents a replicable, novel force-based approach that demonstrates accurate and quantitative interrelations between weakly bound and strong covalently bound intermolecular interactions.Beginning with an introduction to Potential Energy Surfaces (PES) and modern approaches in Part 1, Part 2 goes on to describe Canonical Approaches in detail, including methodologies and data to allow replication. Part 3 then goes on to outline some key applications, before future directions are discussed in Part 4.Sharing the insight of its progressive authors, Canonical Approaches to Interatomic Interactions: Theory and Applications is an informative guide for all those working with interatomic interactions and PES, including researchers in in chemical kinetics and bonding, molecular mechanics, quantum chemistry and molecular modelling.- Outlines both traditional and novel theories and models for intermolecular interactions- Reviews modern interpolation and fitting methods, and highlights advantages and disadvantages for each- Provides data and methodologies for novel canonical approaches to generating potential energy surfaces, encouraging replication
Table of Contents
Part 1: Introduction to Potential Energy SurfacesChapter 1: The Born−Oppenheimer Approximation1.1: Definitions of key terms1.2: Underpinning knowledge ('foundational')Chapter 2: Potential Energy Surfaces and Its Implications to Chemistry2.1: Molecular Structure2.2: Molecular Spectroscopy2.3: Reaction DynamicsChapter 3: Review of Modern Interpolations and Fitting Methods to Generate Potential Energy Surfaces.3.1: Definitions of key terms3.2: Underpinning knowledge ('foundational')3.3: Detailed methods/protocols3.4: Step-by-step guidance on key procedures/processesChapter 4: The Hellmann−Feynman and the Virial Theorems4.1: Definitions of key terms4.2: Underpinning knowledge ('foundational')Part 2: Canonical ApproachesChapter 5: Canonical Approaches to Pairwise Interatomic Interactions5.1: Introduction5.2: Methods5.2.1: Pointwise Force Method5.2.2: Average Force Method5.2.3: Structured vs Unstructured Methods5.3: Case studies5.3.1 Preliminaries5.3.2 Case Studies5.4: Computational Cost and Efficiency5.4.1: Approximation Accuracy5.4.2 Approximation Computational Cost5.4.3 Case Studies of Canonical Approximation Accuracy Versus Computational Cost5.5: ConclusionsChapter 6: Canonical Approaches to Forces in Molecules6.1: Introduction6.2: Methods6.2.1 Computational Cost of Force Evaluations6.2.2 Piecewise Canonical Approximation Error6.3: Feynman Force Qualitative Properties6.4: Case studies and Results6.5: ConclusionsChapter 7: Canonical Approaches and the Unification of Pairwise Interatomic Interactions7.1: Introduction7.2: Case studies and Results7.3: Discussion and ConclusionPart 3: Applications and Case StudiesChapter 8: Canonical Approaches and the Born−Oppenheimer Approximation8.1: Introduction8.2: Methods8.3: Case studies and Results8.4: Discussion & ConclusionsChapter 9: Canonical Approaches and the Virial Theorem9.1: Introduction9.2: Methods9.3: Case studies and Results9.4: Discussion & ConclusionsChapter 10: Canonical Approaches to Multidimensional Potential Energy Surfaces10.1: Introduction10.2: Methods10.3: Case studies10.4: Discussion & Conclusion
