An Introduction to the Quantum Theory of Atoms in Molecules

This chapter contains sections titled: Introduction The Topology of the Electron Density The Topology of the Electron Density Dictates the Form of Atoms in Molecules The Bond and Virial Paths, and the Molecular and Virial Graphs The Atomic Partitioning of Molecular Properties The Nodal Surface in the Laplacian as the Reactive Surface of a Molecule Bond Properties The Electron Density at the BCP (ρb) The Bonded Radius of an Atom (rb), and the Bond Path Length The Laplacian of the Electron Density at the BCP (∇2ρb) The Bond Ellipticity (ε) Energy Densities at the BCP Electron Delocalization between Bonded Atoms: A Direct Measure of Bond Order Atomic Properties Atomic Electron Population [N(Ω)] and Charge [q(Ω)] Atomic Volume [Vol.(Ω)] Kinetic Energy [T(Ω)] Laplacian [L(Ω)] Total Atomic Energy [Ee(Ω)] Atomic Dipolar Polarization [μ(Ω)] Atomic Quadrupolar Polarization [Q(Ω)] “Practical” Uses and Utility of QTAIM Bond and Atomic Properties The Use of QTAIM Bond Critical Point Properties The Use of QTAIM Atomic Properties Steps of a Typical QTAIM Calculation References