
















Oxygen
17














Calibration
of the







B1LYP/6311++G(3df,3p) 






and 






MP4(SDQ)/6311++G(3df,3pd) 






models 













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














Calibration
of the several models 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: 




















B1LYP/6311++G(3df,3p)
PDF 








Number
of
Points

18





Correlation
Coefficient

0.99996





Residual
Standard Deviation

0.041 MHz
(1.4 %)





Slope, eQ_{eff}/h

5.804(13)
MHz/a.u.





Q_{eff} 
24.70(5) mb





Q

25.58(22) mb
[1]

















MP4(SDQ)/6311++G(3df,3pd)
PDF









Number
of
Points

18





Correlation
Coefficient

0.99999





Residual
Standard Deviation

0.022 MHz
(0.77 %)





Slope, eQ_{eff}/h

5.979(7)
MHz/a.u.





Q_{eff} 
25.45(3) mb





Q

25.58(22) mb
[1]

















Reference







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













"Density
functional theory and HartreeFockdensity functional theory
calculations of ^{17}O,
^{33}S,
and ^{73}Ge quadrupole
coupling constants"
W.C.Bailey, F.M.Gonzalez, and J.Castiglione, Chem.Phys. 260,327(2000). 













"B3LYP
calculation of ^{17}O
quadrupole coupling
constants in molecules" W.C.Bailey, Chem.Phys.Lett. 292,71(1998). 













"Effective
O17 quadrupole moments for the calibrated computation of quadrupole
coupling parameters at different levels of theory" R.Ludwig,
F.Weinhold, and T.C.Farrar, J.Chem.Phys. 105,8223(1996). 













"^{17}O
Nuclear Quadrupole Coupling in Molecules and Lattice Systems by ab
initio Calculation of Electric Field Gradients" M.H.Palmer,
Z.Naturforsch.
51a,442(1996). 













"Calculations
of ^{17}O Nuclear
Quadrupole Coupling
Constants" R.Eggenberger, S.Gerber, H.Huber, D.Searles, and M.Welker,
J.Mol. Spectrosc. 151,474(1992). 













Table of Contents







Oxygen Molecules

















