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 Å [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) Å.
	AlCl		AlBr		AlF
	Table of Contents
	Molecules/Iodine
						AlI.html
						Last Modified 3 Jan 2009