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 topolog ical 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 ind ices are calculated within five different levels of approximation for a series of six oxygen-containing molecules. Results of these test cal culations suggest that in order to obtain reliable estimates of the in dices at least the ROHF level of theory has to be employed.