Figure 6 . Plots of NOCV pair of orbitals
Ψ-n/Ψn of π and σ bonding possibility inS2N2[Mo(NO)Cl4]¯with their eigen values in the parenthesis, the associated deformation
densities Δρn and the orbital stabilization energies ΔE
(in 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.