SH3+
		Deuterium and Sulfur
	Nuclear Quadrupole Coupling Constants
		in Sulfonium Ion
	Calculations of the 2H nqcc tensors in the mono-, di- and tri-deuterated sulfonium ion, and that of 33S in the 33SH3+ species were made on the substitution [1] and equilibrium [2] structures of Dore et al.  These calculated nqcc's are given in Tables 1 - 4.  Structure parameters are given in Table 5.
	In Tables 1 -  2, 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.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1.  Deuterium nqcc's in SDH2+ (kHz).  Calculation was made on the rs and re structures.     Calc / rs Calc / re Expt.   Xaa 120.9 123.3 Xbb - 57.7 - 58.9 Xcc - 63.2 - 64.4 |Xac|   25.7   26.1   Xxx - 66.8 - 68.0 Xyy - 57.7 - 58.9 Xzz 124.5 126.9 ETA - 0.072 - 0.072 Øz,a 7.81 7.76 Øa,SD 8.95 8.90 Øz,SD 1.14 1.14
	Table 2.  Deuterium nqcc's in SD2H+ (kHz).  Calculation was made on the rs and re structures.     Calc / rs Calc / re Expt.   Xaa   40.7   41.4 Xbb   19.8   20.3 Xcc - 60.4 - 61.6 |Xab|   90.0  *   91.8  * |Xac|   22.1   22.3 |Xbc|   14.1   14.3
	* The algebraic sign of the product XabXacXbc is positive.
	In Table 3, Xuu is the component of the nqcc tensor along the threefold symmetry axis; Xvv and Xww are the components along the v- and w- axes for the D atom in the uv-plane.
	Table 3.  Deuterium nqcc's in SD3+ (kHz).  Calculation was made on the rs and re structures.     Calc / rs Calc / re Expt.   Xuu - 15.8 - 15.9 Xvv   73.5   74.8 Xww - 57.7 - 58.9 |Xuv|   84.6   86.2
	Table 4.  33S nqcc's in SH3+ (MHz).  Calculation was made on the rs and re structures.     Calc / rs Calc / re Expt.   Xzz 26.10 * 26.10 * 26.29 ** 26.29 ** 26.31 *** 26.32 ***
	* B3LYP/TZV+(3df,3p) Model.
	** B3LYP/6-311G(3df,3p) Model.
	*** B3LYP/QZVP Model.
	Table 5.  Structure parameters, rs [1] and re [2] (Å and degrees).  ("u" is threefold symmetry axis.)        rs      re SH 1.3534(27) 1.3499(8) Øu,SH 57.77(38) HSH 94.14(14)
	[1] L.Dore, C.Delgi Esposti, A.Mazzavillani, and G.Cazzoli, Chem.Phys.Lett. 300,489(1999).
	[2] L.Dore, L.Bizzocchi, and C.Delgi Esposti, J.Mol.Spectrosc. 254,33(2009).
	C.Puzzarini, J.Mol.Spectrosc. 242,70(2007):  reSE SH = 1.34987(4) Å, HSH = 94.140(8)o.
	M.Araki, H.Ozeki, and S.Saito, J.Mol.Spectrosc. 192,228(1998):  reSE SH = 1.35001(113) Å, HSH = 94.181(135)o.
	Table of Contents
	Molecules/Deuterium
	Molecules/Sulfur
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						Last Modified 22 Jan 2009