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Bromine
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Calibration
of the
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B1LYP/TZV(3df,3p)
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model |
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This is the recommended model, calibration statistics for which are
shown below. A summary of the results for a number of other models is shown here. |
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Calibration
was made by linear regression analysis of
calculated electric field gradients vs experimental nuclear quadrupole
coupling constants (eQqo).
Calculation of the field gradients was made
on the experimental structures of the following molecules: |
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Figure
1. Calculated efg's vs experimental nqcc's. PDF |
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79Br B1LYP/TZV(3df,3p)
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Number
of
Points
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39
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Correlation
Coefficient
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0.99999
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Residual
Standard Deviation
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1.58 MHz
(0.39 %)
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Slope, eQeff/h
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77.628(43)
MHz/a.u.
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Qeff |
330.4(2) mb
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Q
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313(3) mb
[1]
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81Br B1LYP/TZV(3df,3p) |
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Number
of
Points
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36 *
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Correlation
Coefficient
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0.99999
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Residual
Standard Deviation
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1.38 MHz
(0.40 %)
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Slope, eQeff/h
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64.853(40)
MHz/a.u.
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Qeff |
276.0(2) mb
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Q
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262(3) mb
[1]
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* Without BrBO. |
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Reference
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[1] "Spectroscopic nuclear quadrupole moments" P.Pyykkö, Mol.Phys. 99,1617(2001). |
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"Calculation
of bromine nuclear quadrupole coupling constants in gaseous state
molecules" W.C.Bailey and F.M.Gonzalez, J.Mol.Struct. 651-653,689(2003). |
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"Nuclear
quadrupole coupling constants in alkali halide molecules: an ab
initio quantum chemical study" G.B.Bacskay and
A.D.Buckingham,
Mol.Phys. 91,391(1997). |
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"Halogen
Nuclear Quadrupole Coupling Constants: Comparison of ab initio
Calculations which
include Correlation with Experiment" M.H.Palmer, J.A.Blair-Fish,
P.Sherwood, and M.F.Guest, Z.Naturforsch. 53a,383(1998). |
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Table
of Contents
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Molecules/Bromine
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