Bond functions and the topological properties of the bonds

Abstract

The effect of bond functions on the topological properties of the bonds is studied by performing Hartree-Fock calculations for O₂, Cl₂, F₂, CN⁻, N₂ and LiCl molecules. The results show that bond functions increse the degree of covalency of the bonds and the electronic density at the (3, −1) bond critical point. This effect is quite noticeable for intermediate interactions molecules (F₂ and CN⁻) where a$\nabla _{\rho _{crit} }^2< 0$ is obtained instead of a positive value. The optimal position of the bond functions seems to be at or near the (3, −1) bond critical point.