Luis A Rivera-Rivera, Jay R Walton

Canonical Approaches to Interatomic Interactions

Theory and Applications

• Broschiertes Buch

Produktbeschreibung

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.

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Produktdetails

• Verlag: Elsevier Science
• Seitenzahl: 310
• Erscheinungstermin: 1. Juni 2025
• Englisch
• ISBN-13: 9780323911559
• ISBN-10: 0323911552
• Artikelnr.: 71298581

Autorenporträt

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.

Inhaltsangabe

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