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SO3 |
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Sulfur |
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Nuclear
Quadrupole Coupling Constants |
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in
Sulfur Trioxide |
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Table 2. Calculated 33S nqcc's in SO3
(MHz). |
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Calc
[a] B3LYP/6-311G(3df,3p) |
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Calc
[b] B3LYP/TZV+(3df,3p) |
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Calc [c] Fiacco et al. [1,2] |
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Calc. [a]
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Calc. [b] |
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Calc. [c] |
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Xzz |
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12.84 |
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12.13 |
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17.43 |
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Bond length, re(SO) =
1.4175 Å [3]. |
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[1] D.L.Fiacco, B.Kirchner,
W.A.Burns,
and K.R.Leopold, J.Mol.Spectrosc. 191,389(1998). |
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[2] B.Kirchner, H.Huber,
G.Steinebrunner, H.Dreizler, J.-U.Grabow, and I.Merke, Z.Naturforsch.
52a,297(1997). |
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[3] V.Meyer, D.H.Sutter, and
H.Dreizler, Z.Naturforsch. 46a,710(1991). |
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A.J.Dorney, A.R.Hoy, and I.M.Mills,
J.Mol.Spectrosc. 45,253(1973): re = 1.4184(10) Å |
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A.Kaldor and A.G.Maki, J.Mol.Struct.
15,123(1973): ro = 1.4198(2) Å |
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C2H4O |
C2H4NH |
SO2 |
SO |
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Table of Contents |
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Molecules/Sulfur |
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C2H4S.html |
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Last
Modified 26 Sept 2004 |
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