H2Si=S
		Deuterium
	Nuclear Quadrupole Coupling Constants
		in Silanethione
	Calculation was made here of the D and 33S nqcc tensors on the semi-experimental equilibrium structure of Thorwirth et al. [1].  These are compared with the (limited) experimental values [2] in Tables 1 and 2.
	In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts x,y,z to the principal axes of the nqcc tensor.  The a-axis is coincident with the twofold symmetry axis.  The nqcc y-axis is chosen coincident with the inertia c-axis, which is perpendicular to the plane of the molecule.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the calibration residual standard deviation for the B3LYP/6-31G(df,3p) model for calculation of the nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.
	Table 1.  Deuterium nqcc's in D2Si=S (kHz).  Calculation was made on the rese structure [1].      Calc. Expt. [2]     2H Xaa - 2.0 Xbb 48.4 70.2(30) Xcc - 46.4 Xab ± 67.4   RSD 1.1 (0.9 %)   Xxx - 48.8 Xyy - 46.4 Xzz 95.2 ETA - 0.026 Øz,a 55.24 Øa,SiD 55.16 Øz,SiD   0.08
	Table 2.  33S nqcc's in H2Si=S (MHz).  Calculation was made on the rese structure [1].     [a] B3LYP/6-311G(3df,3p) model. [b] B3LYP/TZV+(3df,3p) model.    Calc [a] Calc [b]  Expt. [2]     33S Xaa - 9.94 - 9.96 - 9.5077(40) Xbb 26.44 26.55 Xcc - 16.50 - 16.58
	Structure parameters, rese [1]				Si=S = 1.9357(1) Å
					SiH = 1.4735(1) Å
					HSH = 110.33(1)o
	[1] S.Thorwirth, J.Gauss, M.C.McCarthy, F.Shindo, and P.Thaddeus, Chem.Comm. 5292(2008).
	[2] M.C.McCarthy, C.A.Gottlieb, P.Thaddeus, S.Thorwirth, and J.Gauss, J.Chem.Phys. 134,034306(2011).
	H2O		H2C=O		H2C=S		H2Si=O
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	Molecules/Deuterium
						H2SiS.html
						Last Modified 16 Feb 2009