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axis perpendicular to it. These minima are surrounded by four maxima, such that
one can conclude that electron density is shifted from the bonding axis to regions
around the nuclei. The correlation density of the nitrogen and the oxygen atoms
a
ρ
CASSCF
(r) −
ρ
HF
(r)
2
1
0
Fe
N
-1
O
-2
-2
0
2
4
6
8
b
ρ
DFT,BP86
(r) −
ρ
HF
(r)
2
1
0
-1
-2
-2
0
2
4
6 8
ρ
CASSCF
(r) −
ρ
DFT,BP86
(r)
c
2
1
0
-1
-2
-2
0
2
4
6
8
Fig. 5 Difference densities along the bonding axis of a bent Fe(NO)
2+
, for DKH(2,0) calculations.
(a)
r
CASSCF
(
). Values of
positive difference correspond to
red solid lines
, whereas values of negative difference are
indicated by
blue dashed lines
and the
solid black line
denotes the region of zero-difference.
Contour lines are drawn at
r
)
r
HF
(
r
), (b)
r
DFT,BP86
(
r
)
r
HF
(
r
), and (c)
r
CASSCF
(
r
)
r
DFT,BP86
(
r
10
n
e
˚
3
with
n
2,
4,
8
¼
2,
3,
4,
5. The contour
10
5
e
˚
3
and are then always doubled until
10
2
e
˚
3
values start at
2
8
