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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