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SiO |
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Oxygen |
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Nuclear
Quadrupole Coupling Constants |
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in
Silicon Monoxide |
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Table 1. 17O eQq in SiO (MHz). |
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Calc |
Expt [2]
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Method
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B1B95/6-311++G(3df,3p) |
4.321 |
4.3918(36)
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B1LYP/6-311++G(3df,3p) |
4.342 |
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B3LYP/6-311++G(3df,3p) |
4.352 |
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MP4(SDQ)/6-311++G(3df,3pd) |
4.248 |
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Bond Length, re(SiO) =
1.5097560 Å [1]. |
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[1] F.J.Lovas and E.Tiemann,
J.Chem.Phys.Ref.Data 3,609(1974). |
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[2] H.S.P.Müller, S.Spezzano, L.Bizzocchi, C.A.Gottlieb, C.Delgi Esposti, M.C.McCarthy, J.Phys.Chem. A xxx,xxx(2013).
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M.E.Sanz, M.C.McCarthy, and
P.Thaddeus, J.Chem.Phys. 119,11715(2003): re(28Si16O)
= 1.5097377(5) Å, re(29Si16O)
= 1.5097369(5) Å, re(30Si16O)
= 1.5097361(5) Å, re(28Si18O)
= 1.5097317(5) Å. |
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CO |
GeO |
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Table of Contents |
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Molecules/Oxygen |
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SiO.html |
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Last
Modified 26 Sept 2013
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