Bromine













Calibration of the






B1LYP/TZV(3df,3p)






model





 






 



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 (eQqo).  Calculation of the field gradients was made on the experimental structures of the following molecules:





 
Br2 HBr FBr ClBr
BrCN BrBO BrBS HCCBr
CH3Br CH2Br2 CF3Br CH2CHBr
CH3CH2Br
  



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



79Br  B1LYP/TZV(3df,3p)


 





Number of Points
39




Correlation Coefficient
0.99999




Residual Standard Deviation
1.58 MHz (0.39 %)




Slope, eQeff/h
77.628(43) MHz/a.u.




Qeff 330.4(2) mb




Q
313(3) mb [1]








 



 
81Br  B1LYP/TZV(3df,3p)
 


Number of Points
36 *




Correlation Coefficient
0.99999




Residual Standard Deviation
1.38 MHz (0.40 %)




Slope, eQeff/h
64.853(40) MHz/a.u.




Qeff 276.0(2) mb




Q
262(3) mb [1]


* Without BrBO.
 



 






Reference






[1] "Spectroscopic nuclear quadrupole moments" P.Pyykkö, Mol.Phys. 99,1617(2001).


 
"Calculation of bromine nuclear quadrupole coupling constants in gaseous state molecules" W.C.Bailey and F.M.Gonzalez, J.Mol.Struct. 651-653,689(2003).
 
"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).
 
"Halogen Nuclear Quadrupole Coupling Constants: Comparison of ab initio Calculations which include Correlation with Experiment" M.H.Palmer, J.A.Blair-Fish, P.Sherwood, and M.F.Guest, Z.Naturforsch. 53a,383(1998).



 






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Last modified 17 May 2004