Topological analysis of electron momentum densities and the bond directional principle: the first-row hydrides, AH, and homonuclear diatomic molecules, A2

Abstract

Topological analysis of electron momentum densities of the first-row hydrides and homonuclear diatomic molecules has been carried out. The densities and their curvatures were calculated from wave functions of near Hartree–Fock quality using a Slater basis. The bond directional principle has been discussed through the topological properties of electron momentum densities. Basis set effects on the topological features have also been addressed. Key words: electron momentum density, the bond directional principle, topological analysis, first-row hydrides, homonuclear diatomic molecules.