ClSF
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in Sulfur Chloride Fluoride
	Chlorine nqcc's in and the molecular structure of ClSF have been determined by Preusser and Gerry [1].  Calculation was made here of the nqcc's on the rs and estimated re structures.  These nqcc's are compared with the experimental values in Tables 1 - 4.  Structure parameters are compared in Table 5.
	In Tables 1 - 4, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  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 (percent of the average of the absolute experimental nqcc's).  RSD is the calibration residual standard deviation of 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 Cl32SF (MHz).  Calculation was made on the rs and estimated re structures of reference [1].     Calc / rs Calc / re Expt. [1]     Xaa - 59.51 - 59.43 - 59.34949(106) Xbb 10.29 10.24 10.6274(26) Xcc 49.21 49.19 48.72209(126) |Xab| 37.60 37.65 37.637(150)   RMS 0.35 (0.89 %) 0.35 (0.89 %) RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 26.69 26.70 27.027(172) Xyy 49.21 49.19 48.72209(126) Xzz - 75.90 - 75.89 - 75.749(172) ETA 0.297 0.296 Øz,a 23.56 23.61 23.54 Øa,SCl 24.06 24.06 24.06 Øz,SCl   0.49   0.45
	Table 2.  37Cl nqcc's in Cl32SF (MHz).  Calculation was made on the rs and estimated re structures of reference [1].     Calc / rs Calc / re Expt. [1]     Xaa - 47.22 - 47.16 - 47.09612(149) Xbb   8.43   8.40   8.6989(35) Xcc 38.78 38.77 38.39724(169) |Xab| 29.33 29.37 29.06(42)   RMS 0.28 (0.89 %) 0.28 (0.89 %) RSD 0.44 (1.1 %) 0.44 (1.1 %)   Xxx 21.04 21.04 21.08(46) Xyy 38.78 38.77 38.39724(169) Xzz - 59.82 - 59.81 - 59.48(46) ETA 0.297 0.296 Øz,a 23.25 23.30 23.08 Øa,SCl 23.75 23.75 Øz,SCl   0.49   0.45
	Table 3.  35Cl nqcc's in Cl34SF (MHz).  Calculation was made on the rs and estimated re structures of reference [1].     Calc / rs Calc / re Expt. [1]     Xaa - 60.08 - 60.01 - 59.9267(49) Xbb 10.87 10.83 11.2182(106) Xcc 49.21 49.19 48.7082(52) |Xab| 37.05 37.10 37.57(47)   RMS 0.36 (0.91 %) 0.36 (0.90 %) RSD 0.49 (1.1 %) 0.49 (1.1 %)
	Table 4.  37Cl nqcc's in Cl34SF (MHz).  Calculation was made on the rs and estimated re structures of reference [1].     Calc / rs Calc / re Expt.     Xaa - 47.68 - 47.63 Xbb   8.90   8.86 Xcc 38.78 38.77 |Xab| 28.88 28.92   RSD 0.44 (1.1 %) 0.44 (1.1 %)
	Table 5.  ClSF Structure parameters, rs and estimated re (Å and degrees).         rs [1]   re [1] ClS 1.99437(65) 1.99401 SF 1.60653(162) 1.60604 ClSF 100.732(81) 100.661
	[1] J.Preusser and M.C.L.Gerry, J.Chem.Phys. 106,10037(1997).
	SCl2		OCl2
	Table of Contents
	Molecules/Chlorine
						ClSF.html
						Last Modified 6 Feb 2008