Figure 9 : Plots of NOCV pair of orbitals
Ψ-n/Ψn of pi and sigma bonding
possibility in[S2N2(Mo(NO)Cl4)2]2¯with their eigen values in the parenthesis, the associated deformation
densities Δρn and the orbital stabilization energies ΔE
(kcal/mol) at the BP86/TZ2P/ZORA level of theory. The direction of the
charge flow in the deformation density plot Δρn is from
red→blue. The isosurface values for NOCV orbitals and deformation
densities are 0.03 and 0.0003 respectively.