agreement with previous results [112]. A noticeable atomic contribution of uranium
to the population of V(O) basins is found, about 8 %. The large population of V(O)
gathers not only the integrated density corresponding to the oxygen lone pairs but
also the bonding population. The bond polarity index p UO for V(O) is 0.79, which is
Fig. 20.9 Reduction diagram
of UO 2
2+ obtained at the
2c-B3LYP/ANO level of
theory
(a)
(b)
Fig. 20.8 a ELF localization domains (ELF = 0.7) of the UO 2
2+ species calculated at the
2c-B3LYP/ANO level of theory. Color code cyan for core C(U) and C(O) basins, red for valence
V(U) basin and green for valence V(O) basins; the V(O) basin’s attractor locations are displayed in
red. b VSSCs of Laplacian of the electron density (∇
2
ρ b = 0.05 e bohr
−5
) calculated at the
2c-B3LYP/ANO level of theory (BCPs locations are displayed in red)
Table 20.7 ELF population analysis (electrons) of the uranyl cation calculated at various levels of
theory
ELF basin
C(U) + V(U)
V(O)
p UO V(O)
a
2c-B3LYP/ANO
27.10
7.36
0.79
ΔSO
−0.08
0.04
0.00
2c-M06-2X/ANO
26.88
7.41
0.78
ΔSO
−0.04
0.02
0.00
2c-PBE0/ANO
26.95
7.39
0.78
ΔSO
−0.02
0.01
0.00
a Bond polarity index of V(O) basin
574
M. Amaouch et al.