Communications: Making density functional theory and the quantum theory of atoms in molecules converse: A local approach

Abstract

A first (local) bridge between Kohn-Sham density functional theory and the quantum theory of atoms in molecules of Bader is built by means of a second order reduced density gradient expansion of the exchange-correlation energy density at a given bond critical point. This approach leads to the definition of new "mixed" descriptors that are particularly useful for the classification of the chemical interactions for which the traditional atoms in molecules characterization reveals insufficient, as for instance the distinction between hydrogen and agostic bonds. © 2010 American Institute of Physics.