AlI







 









Iodine


Nuclear Quadrupole Coupling Constants


in Aluminum Monoiodide


 








 


 





  








   








Table 1.   Iodine nqcc's in AlI (MHz).  Calc = B1LYP/6-311G(df,p).  Calculation  was made on re [2] structure.

 











Calc.
Expt. [1]
   








127I
Xaa - 291.1 - 309.5633(7)

 








 








 








   








Table 2.   Aluminum nqcc's in AlI (MHz).  Calc = HF/TZV(2d).  Calculation  was made on re [2] structure.

 











Calc.
Expt. [1]
   








27Al
Xaa - 25.90 - 25.6171(7)

 








 








 








Bond Length, re = 2.5371326 [2]


 








 








[1] N.R.Walker, S.G.Francis, J.J.Rowlands, and A.C.Legon, Chem.Phys.Lett. 423,329(2006).

[2] F.J.Lovas and E.Tiemann, J.Phys.Chem.Ref.Data 3,609(1974).

 








F.C.Wyse and W.Gordy, J.Chem.Phys. 56,2130(1972): eQq(127I) = -334(10) MHz, re = 2.53709(3) .

 









 








AlCl AlBr AlF


 








 








Table of Contents




Molecules/Iodine




 








 













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Last Modified 3 Jan 2009