Table 2:
Values of electron bond energies of some core levels of triplet (ground) state of complex (
𝐈
),
E
t
o
t
a
l
(LS)
-
E
t
o
t
a
l
(HS)
=
𝟎
.
𝟎
𝟓
𝟕
𝟒
in hartree (a. u), LS: low spin state, HS: high spin state.
Calcul.
Exper. [
19
]
FeE1s 256.1007 (A), 256.1007 (B)
—
FeE2s 30.0389 (A), 30.0389 (B)
31.037
FeE3s 3.4522 (A); 3.4521 (B)
3.351
FeE2
p
3
/
2
25.9199 (A); 25.9199 (B);
2
5
.
9
9
9
a
FeE3p 2.1989 (B); FeE3p 2.1989 (B)
1.944
ES1s 88.9466 (B); 88.9466 (A)
—
ES2s 7.9441 (B); 7.9441 (A)
—
ES2p 5.9715 (A); 5.9715 (B)
5
.
9
7
9
b
O1s 19.2317 (B); 19.2317 (A)
19.535
C1s 10.3257
(
A
)
c
10.3257
(
B
)
c
1
0
.
6
2
0
d
C1s 10.3006
(
B
)
e
10.3006
(
A
)
e
1
0
.
4
9
9
f
a
[
F
e
(
C
5
H
5
)
2
]
,
b
(
P
h
4
P
)
[
F
e
(
N
O
)
{
S
2
C
2
(
C
N
)
2
}
2
]
,
c
c
a
r
b
o
n
of the carbonyl group,
d
[
F
e
(
C
O
)
5
]
,
e
c
a
r
b
o
n
C
5
H
5
−
,
f
[
F
e
(
C
5
H
5
)
2
]
.