DSiI
		Iodine
	Nuclear Quadrupole Coupling Constants
		in Monoiodosilylene
	127I nqcc's in DSiI and an ro structure were determined by Kang et al. [1].
	127I nqcc's were calculated here on the ro structure.  These are compared with the experimental values in Table 1.  Molecular structure parameters are given in Table 2.
	In Table 1, 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.
	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, which may be taken as an estimate of the uncertainty in the calculated nqcc's.
	Table 1.  Iodine nqcc's in DSiI (MHz).  Calc. = B1LYP/6-311G(df,p).  Calculation was made on the ro structure.     Calc. Expt. [1]     127I Xaa - 778.6 - 795.744(2) Xbb 862.8 833.330 Xcc - 84.2  -37.586 |Xab|   77.2   84(8)   RMS 33.4 (6.01 %) RSD 15.2 (1.23 %)   Xxx 866.4 Xyy - 84.2 Xzz - 782.2 ETA - 1.215 Øz,a 2.69 Øa,SiI 2.56 Øz,SiI 0.13
	Table 3.  HSiI.  Molecular structure parameters, ro [1] (Å and degrees). HSi 1.5405(16) SiI 2.46143(9) HSiI 92.68(6)
	[1] L.Kang, M.A.Gharaibeh, D.J.Clouthier, S.E.Novick, J.Mol.Spectrosc. 271,33(2012); 64th Ohio State University Symposium on Molecular Spectroscopy, June 22-26, 2009.
	HCCl	HCBr	HSiCl	HSiBr	HGeCl	HGeBr	FSiCl	ClCCl
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	Molecules/Iodine
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						Last Modified 8 July 2009