Concepts and Methods in Modern Theoretical Chemistry

Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how concepts from ab initio quantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict electronic structure and chemical reactivity.

This book covers a wide range of subjects, including discussions on the following topics:





DFT, particularly the functional and conceptual aspects

Excited states, molecular electrostatic potentials, and intermolecular interactions

General theoretical aspects and application to molecules

Clusters and solids, electronic stress, and electron affinity difference

The information theory and the virial theorem

New periodic tables

The role of the ionization potential



Although most of the chapters are written at a level that is accessible to a senior graduate student, experienced researchers will also find interesting new insights in these experts’ perspectives. This comprehensive book provides an invaluable resource toward understanding the whole gamut of atoms, molecules, and clusters.