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H2CCO
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Oxygen |
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Nuclear
Quadrupole Coupling Constants |
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in Ketene |
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Table 1.
17O nqcc's in Ketene
(MHz). |
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i j |
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Xij |
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Experimental [1] |
aa |
- |
1.534(54) |
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B1B95/6-311++G(3df,3p) |
aa |
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1.599 |
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bb |
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4.448 |
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cc |
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6.046 |
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B1LYP/6-311++G(3df,3p) |
aa |
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1.604 |
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bb |
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4.474 |
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cc |
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6.078 |
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B3LYP/6-311++G(3df,3p) |
aa |
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1.602 |
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bb |
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4.448 |
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cc |
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6.049 |
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| Table 2. Molecular structure parameters, rs [1] (Å and degrees). |
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OC |
1.1619 |
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CC |
1.3138 |
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CH |
1.07954 |
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HCH |
122.127 |
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[1] A.Guarnieri and A.Huckauf, Z.Naturforsch. 56a,440(2001). |
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H2CO |
HNCO |
OCO |
OCS |
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Table of Contents |
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Molecules/Oxygen |
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H2CCO.html |
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Last
Modified 30 Sept 2004 |
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