
















Germanium














Calibration
of the







B3P86/6311G(2d)







and 






B3PW91/6311G(2d) 






models 




















These
are the recommended models, calibration statistics for which are
shown below. Results for a number of other models are shown here. 













Calibration
was made by linear regression analysis of
calculated electric field gradients vs experimental nuclear quadrupole
coupling constants.
Calculation of the field gradients was made
on the experimental structures of the following molecules: 




















^{73}Ge B3P86/6311G(2d) PDF
















Number
of
Points

21





Correlation
Coefficient

0.99996





Residual
Standard Deviation

0.95 MHz
(1.1 %)





Slope, eQ_{eff}/h

 45.312(91)
MHz/a.u.





Q_{eff} 
 192.8(4) mb





Q

 196 mb
[1]
























^{73}Ge B3PW91/6311G(2d) 















Number
of
Points

21





Correlation
Coefficient

0.99996





Residual
Standard Deviation

0.96 MHz
(1.1 %)





Slope, eQ_{eff}/h

 45.318(92)
MHz/a.u.





Q_{eff} 
 192.9(4) mb





Q

 196 mb
[1]
























Reference







[1] V.Kellö and A.J.Sadlej, Mol.Phys. 96,275(1999). 













"Density
functional theory and HartreeFockdensity functional theory
calculations of ^{17}O,
^{33}S,
and ^{73}Ge quadrupole
coupling constants"
W.C.Bailey, F.M.Gonzalez, and J.Castiglione, Chem.Phys. 260,327(2000). 













Table
of Contents







Molecules/Germanium

















