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Oxygen
17
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Calibration
of the
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B1LYP/6-311++G(3df,3p) |
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and |
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MP4(SDQ)/6-311++G(3df,3pd) |
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models |
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These
are the recommended models, calibration statistics for which are
shown below. A summary of the results for a number of other
models is given here.
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Calibration
of the several models was made by linear regression analysis of
calculated electric field gradients vs experimental nuclear quadrupole
coupling constants. Calculations of the field gradients were
made
on the experimental structures of the following molecules: |
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B1LYP/6-311++G(3df,3p)
PDF |
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Number
of
Points
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18
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Correlation
Coefficient
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0.99996
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Residual
Standard Deviation
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0.041 MHz
(1.4 %)
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Slope, eQeff/h
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-5.804(13)
MHz/a.u.
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Qeff |
-24.70(5) mb
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Q
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-25.58(22) mb
[1]
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MP4(SDQ)/6-311++G(3df,3pd)
PDF
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Number
of
Points
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18
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Correlation
Coefficient
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0.99999
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Residual
Standard Deviation
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0.022 MHz
(0.77 %)
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Slope, eQeff/h
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-5.979(7)
MHz/a.u.
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Qeff |
-25.45(3) mb
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Q
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-25.58(22) mb
[1]
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Reference
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[1]
P.Pyykkö, Z.Naturforsch
47a,189(1992). |
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"Density
functional theory and Hartree-Fock-density functional theory
calculations of 17O,
33S,
and 73Ge quadrupole
coupling constants"
W.C.Bailey, F.M.Gonzalez, and J.Castiglione, Chem.Phys. 260,327(2000). |
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"B3LYP
calculation of 17O
quadrupole coupling
constants in molecules" W.C.Bailey, Chem.Phys.Lett. 292,71(1998). |
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"Effective
O-17 quadrupole moments for the calibrated computation of quadrupole
coupling parameters at different levels of theory" R.Ludwig,
F.Weinhold, and T.C.Farrar, J.Chem.Phys. 105,8223(1996). |
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"17O
Nuclear Quadrupole Coupling in Molecules and Lattice Systems by ab
initio Calculation of Electric Field Gradients" M.H.Palmer,
Z.Naturforsch.
51a,442(1996). |
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"Calculations
of 17O Nuclear
Quadrupole Coupling
Constants" R.Eggenberger, S.Gerber, H.Huber, D.Searles, and M.Welker,
J.Mol. Spectrosc. 151,474(1992). |
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Table of Contents
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Oxygen Molecules
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