ICl
		Iodine
	Nuclear Quadrupole Coupling Constants
		in Iodine Monochloride
	Table 1. Iodine nqcc's in ICl (MHz).  Calculation was made on re [2] structure.  Calc. = B1LYP/6-311G(df,p)      Calc.  Expt. [1,3]     127I eQq - 3015.9 - 2927.859(2)  [1] - 2928.8234(28)  [3]
	Table 2.  Chlorine nqcc's in ICl (MHz).  Calculation was made on re [2] structure.  Calc =  B1LYP/TZV(3df,2p).  (Ahlrichs' TZV basis for iodine is available here.)   Calc. Expt. [1,3]     35Cl eQq - 87.81 - 85.887(3)  [1] - 85.8161(41)  [3]   37Cl eQq - 69.20 - 67.687(3)  [1] - 67.6122(42)  [3]
	Bond Length, re = 2.3209049 Å [2] and re = 2.32087009(22) Å [3].
	[1] J.B.Davey, A.C.Legon, and E.R.Waclawik, Chem.Phys.Lett. 306,133(1999).
	[2] F.J.Lovas and E.Tiemann, J.Phys.Chem.Ref.Data, 3,609(1974).
	[3] P.Kania, J.Skřínský, S.Urban, H.Ozeki, and S.Bailleux, Abstract/Poster N9, 21st Colloquium on High Resolution Molecular Spectroscopy, Castellammare di Stabia, Italy, 2009.
	IF	IBr	FCl	FBr	ClBr	FBr	Cl2	Br2
	Table of Contents
	Molecules/Iodine
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						Last Modified 14 Sept 2009