|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SO3 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Sulfur |
|
|
|
Nuclear
Quadrupole Coupling Constants |
|
|
|
in Sulfur Trioxide |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| |
|
|
|
|
|
|
|
|
|
Table 2. Calculated 33S nqcc's
in SO3 (MHz). |
|
|
|
|
|
|
|
|
|
|
|
|
Calc [a] B3LYP/6-311G(3df,3p) |
|
|
|
Calc [b] B3LYP/TZV+(3df,3p) |
|
|
|
Calc [c] Fiacco et al. [1,2] |
|
|
|
|
|
|
|
|
|
|
|
|
|
Calc. [a]
|
|
Calc. [b] |
|
Calc. [c] |
|
| |
|
|
|
|
|
|
|
|
|
Xzz |
- |
12.84 |
- |
12.13 |
- |
17.43 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Bond length, re(SO) = 1.4175 Å
[3]. |
|
|
|
|
|
|
|
|
|
|
|
| |
|
|
|
|
|
|
|
|
|
|
[1] D.L.Fiacco, B.Kirchner, W.A.Burns,
and K.R.Leopold, J.Mol.Spectrosc. 191,389(1998). |
|
|
[2] B.Kirchner, H.Huber, G.Steinebrunner,
H.Dreizler, J.-U.Grabow, and I.Merke, Z.Naturforsch. 52a,297(1997). |
|
|
[3] V.Meyer, D.H.Sutter, and H.Dreizler,
Z.Naturforsch. 46a,710(1991). |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
C2H4O |
C2H4NH |
SO2 |
SO |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Table of Contents |
|
|
|
|
|
Molecules/Sulfur |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
C2H4S.html |
|
|
|
|
|
|
Last
Modified 26 Sept 2004 |
|
|
|
|
|
|
|
|
|
|