HOI
		Iodine
	Nuclear Quadrupole Coupling Constants
		in Hypoiodous Acid
	127I nqcc's in HOI and DOI were determined by Ozeki and Saito [1].  A heavy atom ro structure was determined by Klaassen et al. [2].
	127I nqcc's were calculated here on the ro structure.  These are compared with the experimental values in Tables 1 and 2.  Molecular structure parameters are given in Table 3.
	In Tables 1 and 2, RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation for the B1LYP/6-311G(df,p) model for calculation of the nqcc's.
	Subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the molecular plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1.  Iodine nqcc's in HOI (MHz).  Calc. = B1LYP/6-311G(df,p).  Calculation was made on the ro structure.     Calc. Expt. [1]     127I Xaa - 2938.9 - 2951.982(170) Xbb 1447.2 1454.864(111) Xcc 1491.7 1497.118(111) |Xab|     57.9   169.(76)   RMS   9.3 (0.47 %) RSD 15.2 (1.23 %)   Xxx 1447.9 1461.3(60) Xyy 1491.7 1497.1(60) Xzz - 2939.7 - 2958.4(60) ETA 0.0149 Øz,a 0.76 Øa,OI 1.81 Øz,OI 1.05
	Table 2.  Iodine nqcc's in DOI (MHz).  Calc. = B1LYP/6-311G(df,p).  Calculation was made on the ro structure.     Calc. Expt. [1]     127I Xaa - 2932.3 - 2945.294(170) Xbb 1440.6 1448.808(137) Xcc 1491.7 1496.486 |Xab|   179.3   RMS   9.3 (0.47 %) RSD 15.2 (1.23 %)
	Table 3.  HOI.  Molecular structure parameters, ro [2] (Å and degrees).  HO is assumed value. HO 0.9643 (ass.) OI 1.991 HOI 105.4
	[1] H.Ozeki and S.Saito, J.Chem.Phys. 120,5110(2004).
	[2] J.J.Klaassen, J.Linder, and S.R.Leone, J.Chem.Phys. 104,7403(1996).
	HOCl		HOBr		OIO
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	Molecules/Iodine
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						Last Modified 9 Dec 2008