AlF







 









Aluminum


Nuclear Quadrupole Coupling Constants


in Aluminum Fluoride


 








 


 





  








   







Table 1. Aluminum nqcc's in AlF (MHz).
   










Calc.
Expt.
   







27Al eQqo - 37.34 * - 37.487(43) [1]
  - 37.53 ** - 37.59(25) [2]
- 37.53(12) [3]
- 37.6(10) [4]
 
eQqe - 37.75(8) [3]
 


 







* HF/TZV(2d) model.
** HF/aug-cc-pCVDZ/aug-cc-pVDZ model.
 
 
Bond Length, re = 1.6543883 Å [5].
 

 








[1] R.Honerjäger and R.Tischer, Z.Naturforsch. 29a,342(1974).
[2] F.C.Wyse, W.Gordy, and E.F.Pearson, J.Chem.Phys. 52,3887(1970).
[3] J.Hoeft, F.J.Lovas, E.Tiemann, and T.Törring, Z.Naturforsch. 25a,1029(1970).
[4] D.R.Lide, Jr. J.Chem.Phys. 38,2027(1963); 42,1013(1965).
[5] F.J.Lovas and E.Tiemann, J.Phys.Chem.Ref.Data 3,609(1974).
 
 

AlCN AlNC AlH
AlCl AlBr GaF

 








 








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Last Modified 10 Dec 2004