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O3
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Oxygen |
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Nuclear
Quadrupole Coupling Constants |
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in Ozone |
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Table 1.
17O nqcc's in 16O17O16O
(MHz). Calculation was made on the equilibrium structure [3,4]. |
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Calc. = B1B95/6-311++G(3df,3p) model |
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Calc.
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Expt. [1] |
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Expt. [2] |
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Xaa |
- |
7.124 |
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8.481(75) |
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8.566(20) |
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Xbb |
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9.447 |
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7.524(49) |
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7.473(33) |
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Xcc |
- |
2.322 |
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0.958(81) |
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1.093(32) |
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RMS |
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2.323 (41 %) |
2.425 (42 %) |
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RSD |
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0.039 (1.4 %) |
0.039 (1.4 %) |
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Calc. = B1B95/aug-cc-pVTZ (EMSL) model |
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Xaa |
- |
7.096 |
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8.481(75) |
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8.566(20) |
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Xbb |
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9.411 |
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7.524(49) |
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7.473(33) |
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Xcc |
- |
2.315 |
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0.958(81) |
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1.093(32) |
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RMS |
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2.323 (41 %) |
2.417 (42 %) |
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RSD |
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0.041 (1.4 %) |
0.041 (1.4 %) |
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Calc. = MP4(SDQ)/6-311++G(3df,3pd) model |
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Xaa |
- |
7.632 |
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8.481(75) |
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8.566(20) |
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Xbb |
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8.987 |
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7.524(49) |
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7.473(33) |
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Xcc |
- |
1.355 |
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0.958(81) |
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1.093(32) |
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RMS |
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1.654 (29 %) |
1.747 (30 %) |
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RSD |
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0.027 (0.93 %) |
0.027 (0.93 %) |
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Calc. = MP4(SDQ)/TZV(3df,3p) model |
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Xaa |
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7.486 |
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8.481(75) |
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8.566(20) |
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Xbb |
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8.929 |
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7.524(49) |
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7.473(33) |
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Xcc |
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1.442 |
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0.958(81) |
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1.093(32) |
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RMS |
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1.705 (30 %) |
1.799 (32 %) |
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RSD |
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0.032 (1.1 %) |
0.032 (1.1 %) |
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Table 2.
17O nqcc's in 16O16O17O (MHz). Calculation was made on the equilibrium structure [3,4]. |
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Calc. = B1B95/6-311++G(3df,3p) model |
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Calc.
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Expt. [1] |
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Expt. [2] |
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Xaa |
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- 6.872 |
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- 6.473(92) |
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- 6.513(28) |
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Xbb |
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11.061 |
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10.911(53) |
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10.828(75) |
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Xcc |
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- 4.189 |
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- 4.438(65) |
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- 4.315(75) |
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|Xab| |
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14.326 |
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13.695(236) |
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RMS |
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0.285(3.9 %) |
0.258 (3.5 %) |
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RSD |
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0.039 (1.4 %) |
0.039 (1.4 %) |
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Calc. = B1B95/aug-cc-pVTZ (EMSL) model |
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Xaa |
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- 6.882 |
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- 6.473(92) |
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- 6.513(28) |
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Xbb |
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11.059 |
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10.911(53) |
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10.828(75) |
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Xcc |
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- 4.177 |
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- 4.438(65) |
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- 4.315(75) |
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|Xab| |
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14.325 |
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13.695(236) |
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RMS |
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0.293 (4.0 %) |
0.264 (3.6 %) |
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RSD |
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0.041 (1.4 %) |
0.041 (1.4 %) |
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Calc. = MP4(SDQ)/6-311++G(3df,3pd) model |
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Xaa |
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- 6.602 |
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- 6.473(92) |
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- 6.513(28) |
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Xbb |
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11.004 |
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10.911(53) |
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10.828(75) |
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Xcc |
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- 4.402 |
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- 4.438(65) |
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- 4.315(75) |
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|Xab| |
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13.956 |
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13.695(236) |
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RMS |
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0.094 (1.3 %) |
0.124 (1.7 %) |
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RSD |
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0.027 (0.93 %) |
0.027 (0.93 %) |
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Calc. = MP4(SDQ)/TZV(3df,3p) model |
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Xaa |
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- 6.578 |
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- 6.473(92) |
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- 6.513(28) |
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Xbb |
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11.016 |
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10.911(53) |
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10.828(75) |
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Xcc |
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- 4.438 |
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- 4.438(65) |
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- 4.315(75) |
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|Xab| |
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13.871 |
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13.695(236) |
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RMS |
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0.086 (1.2 %) |
0.135 (1.9 %) |
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RSD |
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0.032 (1.1 %) |
0.032 (1.1 %) |
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| Table 3. Ozone. Molecular structure parameters, re [3,4]. |
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OO = 1.27173 Å
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OOO = 116.783o |
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[1] E.A.Cohen, K.W.Hillig II, and H.M.Pickett, J.Mol.Struct.
352/353, 273(1995). |
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[2] R.J.Butcher, B.Saubaméa, and Ch.Chardonnet, J.Mol.Spectrosc.
188, 142(1998). |
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[3] J-M.Colmont, J.Demaison, and J.Cosléou, J.Mol.Spectrosc.
171, 453(1995). |
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[4] T.Tanaka and Y.Morino, J.Mol. Spectrosc. 33,538(1970). |
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SO2 |
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Table of Contents |
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Molecules/Oxygen |
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OOO.html |
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Last
Modified 24 Nov 2004 |
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