The Topological Analysis of the Electron Localization Function. A Key for a Position Space Representation of Chemical Bonds

Summary.

The purpose of the topological theory of Chemical Bonding is to provide a mathematical bridge between chemical concepts, such as bonds and lone pair, and rigorous Quantum Mechanics. The theory of dynamical systems enables to achieve a partition of the geometrical molecular space into basins of attractors bearing a chemical significance. A one to one correspondence is established between these basins and the chemical objects used to describe the bonding. The definition of population operators gives access to quantitative information and provides a firm basis for the concept of mesomery.