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Gallium
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Calibration
of the
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HF/TZV(2d)
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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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69Ga HF/TZV(2d)
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Number
of
Points
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15
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Correlation
Coefficient
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0.99999
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Residual
Standard Deviation
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0.31 MHz
(0.46 %)
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Slope, eQeff/h
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40.642(45)
MHz/a.u.
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Qeff |
172.97(19) mb
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Q |
171(2) mb [1] |
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71Ga HF/TZV(2d) |
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Number
of
Points
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15
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Correlation
Coefficient
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0.99999
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Residual
Standard Deviation
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0.18 MHz
(0.43 %)
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Slope, eQeff/h
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25.612(27)
MHz/a.u.
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Qeff |
109.00(11) mb
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Q
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107(1) mb
[1]
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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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"The
accuracy of density
functionals for
electric field gradients. Test calculations for ScX, CuX and
GaX
(X=F,
Cl, Br, I, H and Li)" R.Bast and P.Schwerdtfeger,
J.Chem.Phys.
119,5988(2003). |
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"Hyperfine
Structure in the Rotational Spectrum of GaF:
A Comparison of Experimental and Calculated Spin-Rotation and Electric
Field Gradient Tensors" R.E.Wasylishen, D.L.Bryce, C.J.Evans, and
M.C.L.Gerry,
J.Mol.Spectrosc. 204,184(2000). |
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Table
of Contents
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Molecules/Gallium
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