
















Nitrogen














Calibration
of the







* B3PW91/6311+G(df,pd) *







and







B3PW91/6311+G(d,p) 






models 













* 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 experimental structures of the following molecules: 



























^{14}N
B3PW91/6311+G(df,pd)
Calculated efg's
vs expt nqcc's. 






(Unless otherwise noted, this is the model used on the following pages.)









Number
of
Points

150





Correlation
Coefficient

0.99994





Residual
Standard Deviation

0.030 MHz
(1.3 %)





Slope, eQ_{eff}/h

4.5586(40)
MHz/a.u.





Q_{eff} 
19.40(2) mb





Q

20.44(3) mb
[1]
























^{14}N
B3PW91/6311+G(d,p)
Calculated efg's
vs expt nqcc's. 






(This model works well for piconjugated amides, and like systems.)
















Number
of
Points

150





Correlation
Coefficient

0.99950





Residual
Standard Deviation

0.086 MHz
(3.8 %)





Slope, eQ_{eff}/h

4.599(12)
MHz/a.u.





Q_{eff} 
19.57(5) mb





Q

20.44(3) mb
[1]
























Reference







[1]
M.Tokman, D.Sundholm, P.Pyykkö,
and
J.Olsen, Chem.Phys.Lett.
265,60(1997). 













"DFT
and HFDFT calculations of ^{14}N
quadrupole
coupling constants in molecules" W.C.Bailey, Chem.Phys. 252,57(2000).














"Calculations
of ^{14}N Nuclear
Quadrupole Coupling Constants
Including Electron Correlation" S.Gerber and H.Huber, Chem.Phys.
134,279(1989).














"The
calculation of ^{14}N
Quadrupole Coupling
Constants with Basis Sets of High Local Quality" S.Gerber and H.Huber,
Z.Naturforsch. 42a,753(1987). 













Table
of Contents







Nitrogen Molecules

















