Oxygen 17













Calibration of the






B1LYP/6-311++G(3df,3p)





and





MP4(SDQ)/6-311++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:





  

OCSe CO CO2

OCS H2CO HNCO
 













B1LYP/6-311++G(3df,3p)     PDF





 


Number of Points
18




Correlation Coefficient
0.99996




Residual Standard Deviation
0.041 MHz (1.4 %)




Slope, eQeff/h
-5.804(13) MHz/a.u.




Qeff -24.70(5) mb




Q
-25.58(22) mb [1]


 













MP4(SDQ)/6-311++G(3df,3pd)     PDF






 


Number of Points
18




Correlation Coefficient
0.99999




Residual Standard Deviation
0.022 MHz (0.77 %)




Slope, eQeff/h
-5.979(7) MHz/a.u.




Qeff -25.45(3) mb




Q
-25.58(22) mb [1]


 













Reference






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












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












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












"Effective O-17 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).












"17O 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 17O 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

















 
Oxygen.html
Last modified 24 Nov 2004