Chemistry Reference
In-Depth Information
TABLE 17.5
Relative SCF Energies, Zero Point Vibrational Energies (ZPVE), and Dipole
Moments
Data
3O1(t)
3O2(s)
3O3(t)
3C1(s)
Reference
ESCF (kJ mol
1
)
-
-
-
-
0.00 All references below
ESCF (kJ mol
1
)
-
-
72.0
-
-
[52]
ESCF (kJ mol
1
)
-
93.3
60.7
-
-
[53]
ESCF (kJ mol
1
)
-
96.2
70.7
-
-
[50]
-
94.0
54.8
-
-
-
-
-
54.4
54.8
-
-
-
-
-
36.8
51.9
-
-
-
-
-
94.1
59.4
-
-
-
-
-
54.0
59.4
-
-
-
-
-
36.4
56.5
-
-
-
-
-
22.3
60.7
-
-
-
-
ESCF (kJ mol
1
)
-
58.6
60.0
-
-
[54]
-
33.0
42.2
-
-
-
-
-
26.8
31.4
-
-
-
-
ESCF (kJ mol
1
)
0.0
a
134.9
a
250.8
a
-
-
[46]
ESCF (kJ mol
1
)
-
38.9
44.8
289
-
[55]
ESCF (kJ mol
1
)
-
32.7
45.63
578
-
This work
ZPVE (kJ mol
1
)
-
68.02
81.17
68.11
84.03
This work
Dipole (debye)
-
4.29/4.19
-
-
-
[16]
Dipole (debye)
-
-
-
0.85 to 3.57
-
[49]
Dipole (debye)
0.7
4.1
-
3.4
-
[53]
Dipole (debye)
-
-
-
3.32
-
[56]
Dipole (debye)
-
-
-
3.07
-
[57]
Dipole (debye)
-
4.05 to 4.36
-
3.05 to 3.36
-
[58]
Dipole (debye)
-
-
-
3.27
-
[59]
Dipole (debye)
0.46
4.25
3.11
3.35
-
This work
a
Comparison of triplet states only. E
SCF
of 3C1(s):
115.378639 hartree (this work). Multiple
entries were obtained by different computational methods. Fan and Pfeiffer [17] have reported
calculated total energies for 3O1(t).
Table 17.9
presents the vibrational frequencies of 3C1(s), the most stable
isomer with C
3
H
2
composition.
17.3.3 S
TRUCTURE OF
3O1(t)
We digress to consider the issue of the symmetry of the ground state of
3O1(t). As mentioned above, the current ''conventional wisdom'' is that the
point group of the ground state is C
2
. In our calculations we found that both
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