Cl2O						PDF
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Dichlorine Monoxide
	In Table 1, 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/TZV(3df,2p) model for calculation of the chlorine 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. Chlorine nqcc's in Cl2O (MHz).  Calculation was made on the equilibrium molecular structure of Nakata et al. [3].     Calc. Expt. [1]     35Cl2 Xaa - 71.96 - 71.45 Xbb   7.02   6.86 Xcc 64.93 64.59 Xab ± 83.14 ± 82  [2]   RMS 0.37 (0.8 %) RSD 0.49 (1.1 %)   Xxx   59.58 Xyy   64.93 Xzz - 124.51 ETA 0.043 Øz,a 32.20 Øa,OCl 34.56 Øz,OCl   2.26     37Cl2 Xaa - 56.71 Xbb   5.53 Xcc 51.18 Xab ± 65.53
	The angle between the two z-axes is 4.52o larger than the ClOCl angle.  This is typical of  the XCl2 dichloride moiety.
	Table 2.  Molecular structure parameters re [3] (Å and degrees). ClO 1.69587 ClOCl 110.886
	[1] R.H.Jackson and D.J.Millen, "Advances in Molecular Spectroscopy" (A.Mangini, ed.), Vol.III,  pp.1157-1164 (Pergamon Press, Oxford, 1962).
	[2] M.Sugie, M.Ayabe, H.Takeo, and C.Matsumura, J.Mol.Struct. 352/353,259(1995).
	[3] M.Nakata, M.Sugie, H.Takeo, C.Matsumura, T.Fukuyama, and K.Kuchitsu, J.Mol.Spectrosc. 86,241(1981).
	R.H.Jackson and D.J.Millen, Proc.Chem.Soc. 10(1959):  Xaa =  -74 MHz, Xbb = 8 MHz, and Xcc = 66 MHz.
	G.E.Herberich, R.H.Jackson, and D.J.Millen, J.Chem.Soc. A 336(1966): ro and rs structures.
	SCl2		OCCl2		SCCl2
	FClO3		HOCl		FClO2
	ClO2		ClO		CH3OCl
	Table of Contents
	Molecules/Chlorine
						Cl2O.html
						Last Modified 22 June 2004