Chemistry Reference
In-Depth Information
TABLE 9.2
Relative Energies (in kJ/mol), Optimized Structures (Distances in Å and Angles in Degrees), and Vibrational Frequencies
(in cm
−1
) of Low-Lying States of Fe
4
,
Fe
+
, and
Fe
-
Calculated with PP86
IS
(Symmetry)
a
Method
State
Δ
E
d
12
d
13
d
34
θ
314
Θ
132
Θ
3124
ω
i
Fe
4
B
TET(
Cs
)
0.0
2.402
2.395
2.195
54.5
60.2
64.0
15
A
″
A.+.B
TET(
C
2
v
)
15
A
2
0.8
2.632
2.273
2.637
70.9
70.9
90.7
97(
a
1);.107(
a
1);.232(
a
2);.233(
b
1);.234(
b
2);.332(
a
1)
b
B
TET(
C
2
v
)
15
B
2
3.9
2.367
2.341
2.438
62.8
60.8
74.3
A.+.B
TET(
C
2
v
)
13
A
1
8.0
2.245
2.352
2.245
57.0
57.0
65.8
167(
a
2);.181(
a
1);.183(
b
1);.186(
b
2);.276(
a
1);.361(
a
1)
b
B
TET(
Cs
)
11.5
2.283
2.294
2.423
63.8
59.7
75.0
13
A
″
B
TET(
C
2
v
)
15
A
1
14.0
2.276
2.389
2.325
58.2
56.9
67.2
A.+.B
RHO(
D
2
h
)
13
B
3g
19.9
2.437
2.234
3.745
113.9
66.1
180.0
95(
b
1
u
);.163(
b
1
g
);.202(
ag
);.238(
b
2
u
);.290(
b
3
u
);.325(
ag
)
c
A.+.B
RHO(
D
2
h
)
15
B
2g
24.2
2.598
2.263
3.706
109.9
70.1
180.0
74(
b
1
u
);.175(
ag
);.194(
b
1
g
);.203(
b
2
u
);.278(
ag
);.283(
b
3
u
)
c
B
TET(
C
2
v
)
17
B
2
24.3
2.437
2.389
2.478
62.5
61.3
74.2
A.+.B
TET(
C
2
v
)
17
A
1
26.3
2.355
2.438
2.356
57.8
57.8
67.0
142(
a
2);.177(
b
2);.180(
b
1);.203(
a
1);.250(
a
1);.316(
a
1)
b
B
RHO(
D
2
h
)
15
A
u
28.5
2.595
2.289
3.773
111.0
69.0
180.0
A.+.B
RHO(
C
2
v
)
13
A
1
29.4
2.292
2.269
3.316
93.9
60.7
115.6
67(
a
1);.143(
a
2);.186(
a
1);.232(
b
2);.270(
b
1);.349(
a
1)
b
A.+.B
RHO(
C
2
v
)
15
A
1
29.6
2.431
2.300
3.805
111.7
63.8
154.1
70(
a
1);.159(
a
2);.162(
b
2);.177(
a
1);.296(
b
1);.303(
a
1)
b
B
SQR(
D
2
h
)
15
B
1g
34.3
2.306
2.306
2.306
45.0
45.0
0.0
B
RHO(
D
2
h
)
15
A
g
37.3
2.517
2.295
3.839
113.5
66.5
180.0
B
RHO(
C
2v)
13
A
2
48.0
2.547
2.252
3.578
105.2
68.9
148.9
B
REC(
D
2
h
)
15
B
2g
57.4
2.361
2.232
2.361
43.4
43.4
0.0
(
continued
)
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