SCl2
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Sulfur Dichloride
	Calculation was made of the Cl nqcc tensors in sulfur dichloride on the substitution structure of Bizzocchi et al. [1], and on the CCSD(T)(ae)/cc-pCVQZ equilibrium structure of Coriani et al. [2].  These are compared with the experimental nqcc's of Merke and Dreizler [3] in Tables 1 - 3.  Structure parameters are given in Table 4.
	In Tables 1 - 3, 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/TZV(3df,2p) model for calculation of the chlorine nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.
	Table 1. 35Cl nqcc's in S35Cl2 (MHz).  Calculation was made on the rs molecular structure of Bizzocchi et al. [1], and the ab initio re structure of Coriani et al. [2].     Calc. rs Calc. re Expt. [3]     Xaa - 38.86 - 38.90 - 38.671(11) Xbb - 9.32 - 9.31 - 9.1231(43) Xcc 48.19 48.22 47.7945(66) Xab ± 53.86 ± 53.92 ± 53.76(23)   RMS 0.28 (0.87 %) 0.30 (0.94 %) RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 31.76 31.80 31.86(23) Xyy 48.19 48.22 47.7945(66) Xzz - 79.94 - 80.02 - 79.65(23) ETA 0.205 0.205 Øz,a 37.33 37.33 37.317(31) Øa,SCl 38.64 38.65 Øz,SCl   1.31   1.32   1.3
	The angle between the two z-axes is 2.6o larger than the ClSCl angle.  This is typical of  the XCl2 dichloride moiety.
	Table 2.  Chlorine nqcc's in S35Cl37Cl (MHz).  Calculation was made on the rs molecular structure of Bizzocchi et al. [1], and the ab initio re structure of Coriani et al. [2].     Calc. rs Calc. re Expt.     Xaa(35Cl) - 37.95 - 37.98 Xbb - 10.24 - 10.24 Xcc 48.19 48.22 Xab +/- 54.10 +/- 54.16   RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xaa(37Cl) - 31.35 31.38 Xbb - 6.62 - 6.62 Xcc 37.98 - 38.00 Xab -/+ 42.24 -/+ 42.29   RSD 0.44 (1.1 %) 0.44 (1.1 %)
	Table 3. 37Cl nqcc's in S37Cl2 (MHz).  Calculation was made on the rs molecular structure of Bizzocchi et al. [1], and the ab initio re structure of Coriani et al. [2].     Calc. rs Calc. re Expt.     Xaa - 30.63 - 30.66 Xbb - 7.35 - 7.34 Xcc 37.98 38.00 Xab ± 42.45 ± 42.49   RSD 0.44 (1.1 %) 0.44 (1.1 %)
	Table 4.  Sulfur dichloride.  Molecular structure parameters (Å and degrees).     rs [1]   re [2] SCl 2.0128(11) 2.014176 ClSCl 102.71(9) 102.706
	[1] L.Bizzocchi, L.Cludi, C.Delgi Esposti, and A.Giorgi, J. Mol. Spectrosc. 204,275(2000).
	[2] S.Coriani, D.Marchesan, J.Gauss, C.Hättig, T.Helgaker, and P.Jørgensen, J.Chem.Phys. 123,184107(2005).
	[3] I.Merke and H.Dreizler, Z.Naturforsch. 47a,1141(1992).
	R.W.Davis and M.C.L.Gerry, J.Mol.Spectrosc. 65,455(1977).  Partial rs and average structures.
	J.T.Murray, W.A.Little Jr., Q.Williams, and T.L.Weatherly, J.Chem.Phys. 65(3),985(1976): In S35Cl2, Xaa = -38.98(10), Xbb = -8.87(10), Xcc = 47.95(10), and |Xab| = 64(10) MHz.
	OCl2		OCCl2		SCCl2		HOCl
	Table of Contents
	Molecules/Chlorine
						SCl2.html
						Last Modified 27 Jan 08