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SO2 |
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Sulfur
and Oxygen |
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Nuclear
Quadrupole Coupling Constants |
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in
Sulfur Dioxide |
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In
Tables 1-3, RMS is the root mean
square difference between calculated and experimental diagonal nqcc's
(percentage of the average of the magnitudes of the experimental
nqcc's).
RSD is the computational model residual standard deviation.
Subscripts a,b,c refer to the principal axes of the inertia tensor,
subscripts x,y,z to the principal axes of the nqcc tensor. In
Table 3, Ø
(degrees) is the angle between its subscripted parameters. |
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Table 1. 33S
nqcc's in SO2
(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. [a] |
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Calc. [b] |
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Expt. [1,2] |
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Xaa(xx) |
- |
2.22 |
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- 2.08 |
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- 1.84643(141) |
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Xbb(zz) |
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26.47 |
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26.08 |
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25.70023(122) |
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Xcc(yy) |
- |
24.25 |
- |
24.00 |
- |
23.85380(219) |
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RMS |
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0.55 (3.2 %) |
0.27 (1.6 %) |
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RSD |
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0.39 (1.7 %) |
0.39 (1.7 %) |
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Table
2. 17O
nqcc's in 17OSO
(MHz). |
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Calc. |
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Expt. [1,2] |
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B1B95/6-311++G(3df,3p)
Model |
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17O |
Xaa |
- |
1.191 |
- |
1.1336(61) |
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Xbb |
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5.847 |
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5.6224(51) |
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Xcc |
- |
4.656 |
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4.4888(101) |
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|Xab| |
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2.845 |
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RMS |
0.165 (4.4
%) |
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RSD |
0.039 (1.4
%) |
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B1LYP/6-311++G(3df,3p)
Model |
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Xaa |
- |
1.185 |
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1.1336(61) |
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Xbb |
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5.877 |
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5.6224(51) |
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Xcc |
- |
4.691 |
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4.4888(101) |
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|Xab| |
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2.892 |
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RMS |
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0.190 (5.1
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RSD |
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0.041 (1.4
%) |
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B3LYP/6-311++G(3df,3p)
Model |
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Xaa |
- |
1.181 |
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1.1336(61) |
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Xbb |
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5.846 |
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5.6224(51) |
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Xcc |
- |
4.665 |
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4.4888(101) |
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|Xab| |
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2.860 |
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RMS |
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0.166 (4.4
%) |
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RSD |
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0.044 (1.5
%) |
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Table
3. 17O
nqcc's in 17OSO
(MHz). PDF |
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MP4(SDQ)/6-311++G(3df,3pd)
Model |
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Calc. |
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Expt. [1,2] |
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17O |
Xaa |
- |
1.171 |
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1.1336(61) |
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Xbb |
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5.611 |
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5.6224(51) |
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Xcc |
- |
4.440 |
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4.4888(101) |
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|Xab| |
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2.775 |
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RMS |
0.036 (0.97
%) |
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RSD |
0.022 (0.77
%) |
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Xxx |
- |
2.162 |
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2.127 * |
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Xyy |
- |
4.440 |
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4.4888(101) |
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Xzz |
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6.602 |
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6.616 |
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ETA |
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0.345 |
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0.357 |
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Øa,x |
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19.65 |
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19.70 |
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Øa,OS |
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29.73 |
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29.73 |
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Øx,OS |
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10.08 |
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10.03 |
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*
Calculated here from the
experimental diagonal nqcc's and the calculated off-diagonal nqcc. |
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Molecular
Structure Parameters, re
[3,4] |
SO
= 1.43076 Å |
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OSO
= 119.33o |
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[1]
H.S.P.Müller, J.Farhoomand,
E.A.Cohen, B.Brupbacher-Gatehouse, M.Schäfer, A.Bauder, and
G.Winnewisser, J.Mol.Spectrosc. 201,1(2000). |
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[2]
E.A.Cohen, K.W.Hillig II, and
H.M.Pickett, J.Mol.Struct. 352/353,273 (1995). |
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[3]
S.Saito, J.Mol.Spectrosc.
30,1(1969). |
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[4]
J.-M.Flaud and W.J.Lafferty,
J.Mol.Spectrosc. 161,396(1993). |
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T.Helgaker, J.Gauss, G.Cazzoli, and C.Puzzarini, J.Chem.Phys. 139,244308(2013). Xaa(33S) = -1.8471(15), Xbb = 25.6994(13), Xcc = -23.8523(13) MHz. |
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W.J.Lafferty, J.-M.Flaud, El
H.A.Ngom, and R.L.Sams, J.Mol.Spectrosc. 253,51(2009). re
structure: SO = 1.4307932(40) Å, OSO = 119.32898(24)o. |
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O3 |
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SO |
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SO3 |
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O2 |
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Table of Contents |
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Molecules/Sulfur |
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Molecules/Oxygen |
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SO2.html |
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Last
Modified 20 Nov 2008 |
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