NONNUCLEAR ATTRACTORS IN THE LI2 MOLECULE

Topological features of the electron density in the Li2 molecule, calculated at the HF/6-311+G* and MP2/6-311+G* levels, are described and rationalized within the catastrophe theory. Depending on the internuclear distance, the density exhibits zero, one, or two nonnuclear maxima. The phase diagrams for the electron density are presented and the bifurcation points are characterized by the respective critical exponents for the differences in the positions of extrema, electron densities, and the electron density Laplacians at the extrema. © 1990 American Chemical Society.