
















Sodium














Calibration
of the







PBE1PBE/ccpCVQZ/ccpVQZ
*







model 













*
ccpCVQZ on Na, ccpVQZ on other atoms. These bases were
obtained
from the EMSL basis set library. 













This
is the recommended model, calibration statistics for which
are
shown below. A summary of the results for a number of other
models is given here. 













Calibration
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: 




















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














^{23}Na









Number
of
Points

15





Correlation
Coefficient

0.99995





Residual
Standard Deviation

0.049 MHz
(1.1 %)





Slope, eQ_{eff}/h

25.499(69)
MHz/a.u.





Q_{eff} 
108.52(29) mb





Q

104(1) mb [1]

















Reference







[1]
P.Pyykkö and A.J.Sadlej, Chem.Phys.Lett. 227,221(1994). 













"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). 













Table
of Contents







Sodium Molecules

















