Canonical Approaches to Interatomic Interactions : Theory and Applications

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

Luis A. Rivera-Rivera is an Associate Professor at the Department of Physical Sciences, Ferris State University, USA. 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 and has published well over forty papers and given multiple presentations in this area.

Jay R. Walton is Professor Emeritus at the Department of Mathematics, Texas A&M University, USA. He earned his Ph.D. from Indiana University, and was previously also Professor of Aerospace Engineering and Deputy Director of the Institute for Applied Mathematics and Computational Science at the university. He has published over 90 research papers.