
















Lithium














Calibration
of the







mPW1PW91/ccpVQZ/augccpVQZ *







model 




















*
ccpVQZ on Li, augccpVQZ 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 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: 




















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




















^{7}Li mPW1PW91/ccpVQZ/augccpVQZ
















Number
of
Points

18





Correlation
Coefficient

0.99992





Residual
Standard Deviation

0.0030 MHz
(1.4 %)





Slope, eQ_{eff}/h

 6.973(22)
MHz/a.u.





Q_{eff} 
 29.68(9) mb





Q

 40.1 mb
[1]
























Reference







[1] P.Pyykkö, Z.Naturforsch
47a,189(1992). 













"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). 













"Calculation
of ^{7}Li
Quadrupole Coupling Constants with Basis Sets of High Local Quality"
S.Gerber and H.Huber, J.Phys.Chem. 93,545(1989). 













Table
of Contents







Molecules/Lithium

















