
















Potassium














Calibration
of the







MP2(FULL)/6311+G(3df,3p) 






model 













This
is the recommended model, calibration statistics for which
are
shown below.














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 equilibrium structures of the following molecules: 




















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














^{39}K,
eQq_{e}









Number
of
Points

12





Correlation
Coefficient

0.999987





Residual
Standard Deviation

0.026 MHz
(0.60 %)





Slope, eQ_{eff}/h

14.051(22)
MHz/a.u.





Q_{eff} 
59.80(10) mb





Q

58.5(±1
%) mb [1]

















^{41}K,
eQq_{o} 








Number
of
Points

9
*





Correlation
Coefficient

0.99997





Residual
Standard Deviation

0.052 MHz
(0.91 %)





Slope, eQ_{eff}/h

17.047(48)
MHz/a.u.





Q_{eff} 
72.55(21) mb





Q

71.1(±1
%) mb [1]











* No expt
nqcc for KBr.


















Reference







[1]
V.Kellö and A.J.Sadlej, Chem.Phys.Lett. 292,403(1998). 













"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







Potassium Molecules

















