ICN
		Iodine and Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Cyanogen Iodide
	Table 1. Iodine nqcc's in IC15N (MHz).  Calc. = B1LYP/6-311G(df,p)     Calc. Expt. / Ref.     127I eQq - 2389.0 - 2421.3(24) [1] * - 2419.9551(25) [2] **
	* I13C15N     ** I12C15N
	Table 2. Nitrogen and Iodine nqcc's in ICN (MHz).     Calc. Expt. / Ref.     14N eQq - 4.066 - 4.0816(15) [3]   127I eQq - 2389.0 - 2420.2228(13) [3] - 2418.8(5) [4] - 2420.85(9) [5]
	The difference between calculated and experimental eQq (14N) is 0.016 MHz (0.38 %).
	The difference between calculated and experimental eQq (127I) is 29.8 - 31.8 MHz (~1.3 %).
	Molecular Structure: re(IC) = 1.99202(3) Å, re(CN) = 1.16055(9) Å [1].
	[1] L.Bizzocchi, C.Delgi Esposti, and L.Dore, J.Mol.Struct. 443,211(1998).
	[2] C.Delgi Esposti, and L.Bizzocchi, F.Tamassia, C.Puzzarini, R.Tarroni, and Z.Zelinger, Mol.Phys. 93,95(1998).
	[3] J.Gripp, H.Dreizler, J.Gadhi, G.Wlodarczak, J.Legrand, J.Burie, and J.Demaison, J.Mol.Spectrosc. 129,381(1988).
	[4] T.Oka, H.Hirakawa, and A.Miyahara, J.Phys.Soc. Japan 12,39(1957).
	[5] A.I.Jaman, J.Phys. Conference Series 80,012006(2007).
	A.G.Smith, H.Ring, W.V.Smith, and W.Gordy, Phys.Rev. 73,633(1948): eQq(14N) = -3.80 MHz
	A.G.Smith, H.Ring, W.V.Smith, and W.Gordy, Phys.Rev. 74,370(1948): eQq(127I) = -2420 MHz
	HCN		FCN		ClCN		BrCN
	Table of Contents
	Molecules/Iodine
						ICN.html
						Last Modified 9 Dec 2008