ATOMIC FUKUI INDEXES FROM THE TOPOLOGICAL THEORY OF ATOMS IN MOLECULES APPLIED TO HARTREE-FOCK AND CORRELATED ELECTRON-DENSITIES

Rigorous definitions of the atomic Fukui indices, based on the topological theory of atoms in molecules, are proposed. Spin contributions to the electron density responses to electron detachment/attachment are quantified with the intra- and interspin indices. The atomic Fukui indices are calculated within five different levels of approximation for a series of six oxygen-containing molecules. Results of these test calculations suggest that in order to obtain reliable estimates of the indices at least the ROHF level of theory has to be employed.