Canonical Approaches to Interatomic Interactions

Auteur
After completing his B.S. degree in chemistry at the University of Puerto Rico, Dr. Rivera went on to do an M.S. degree in inorganic chemistry, finally completing his Ph.D. in physical chemistry at Texas A&M University. After his Ph.D. he carried out postdoctoral research in theoretical chemistry, publishing 40 papers and giving multiple presentations in the area. Jay R. Walton earned his Ph.D. from Indiana University, and is now Professor of Mathematics, Professor of Aerospace Engineering and deputy director of the Institute for Applied Mathematics and Computational Science at Texas A&M university, USA. He has published over 90 papers.

Texte du rabat
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.

Contenu

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