Interacting Quantum Atoms

In this chapter, we review the main features of the Interacting Quantum Atoms energy decomposition within the framework of Bader’s Quantum Theory of Atoms-in-Molecules. This general analysis tool affords deep insight into interactions at work in any chemical system, unraveling the main physico-chemical properties hidden inside total molecular energies. After deriving the main equations, two examples of application are treated in detail to show the usefulness and power of this unbiased energy decomposition.