Gallium













Calibration of the






HF/TZV(2d)






model
















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.
 



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:





 
GaF GaCl GaBr GaCN GaNC
  



 
Figure 1.  Calculated efg's vs experimental nqcc's.   PDF 
 
 



69Ga  HF/TZV(2d)


 





Number of Points
15




Correlation Coefficient
0.99999




Residual Standard Deviation
0.31 MHz (0.46 %)




Slope, eQeff/h
40.642(45) MHz/a.u.




Qeff 172.97(19) mb


Q 171(2) mb [1]






 



 
71Ga  HF/TZV(2d)
 


Number of Points
15




Correlation Coefficient
0.99999




Residual Standard Deviation
0.18 MHz (0.43 %)




Slope, eQeff/h
25.612(27) MHz/a.u.




Qeff 109.00(11) mb




Q
107(1) mb [1]


 



 






Reference






[1] "Spectroscopic nuclear quadrupole moments" P.Pyykkö, Mol.Phys. 99,1617(2001)


 
"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).
 
"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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Molecules/Gallium

















 

Gallium.html

Last modified 4 Sept 2004