MSH, M = Li, Na, K
		Lithium, Sodium, Potassium
	Nuclear Quadrupole Coupling Constants
		in Metal Hydrosulfide
	Lithium, sodium, and potassium Xaa's were measured in MSH by Bucchino et al. [1].
	Calculation of the metal nqcc tensors was made on the ro structures of Janczyk and Ziurys [2] for LiSH and NaSH, and of Ref [1] for KSH.   These nqcc's are compared with the limited experimental values in Table 1 - 3.  Structure parameters are given in Table 4.
	In Table 1 - 3, 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 nqcc y-axis is chosen coincident with the inertia c-axis, these are 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 model for calculation of the nqcc's.
	Table 1.  Lithium nqcc's in LiSH (MHz).  Calculation was made on the ro structure.     Calc. Expt. [1]     7Li Xaa 0.2567 0.262(46) Xbb - 0.1813 Xcc - 0.0754 |Xab| 0.0081   RSD 0.0030 (1.4 %)   Xxx - 0.1814 Xyy - 0.0754 Xzz 0.2569 ETA - 0.4126 Øz,a 1.06 Øa,LiS 1.39 Øz,LiS 0.33
	Table 2.  Sodium nqcc's in NaSH (MHz).  Calculation was made on the ro structure.     Calc. Expt. [1]     23Na Xaa - 5.118 - 5.232(26) Xbb 3.341 Xcc 1.777 |Xab| 0.146   RSD 0.049 (1.1 %)   Xxx 3.343 Xyy 1.777 Xzz - 5.120 ETA - 0.310 Øz,a 0.99 Øa,NaS 1.04 Øz,NaS 0.05
	Table 3.  Potassium nqcc's in KSH (MHz).  Calculation was made on the ro structure.     Calc. Expt. [1]     39K Xaa - 5.302 - 5.284(22) Xbb 3.239 Xcc 2.063 |Xab| 0.007   RSD 0.026 (0.60 %)   Xxx 3.239 Xyy 2.063 Xzz - 5.302 ETA - 0.222 Øz,a 0.045 Øa,KS 0.917 Øz,KS 0.873
	Table 4.  MSH Molecular structure parameters, ro (Å and degrees).   M = Li [2] Na [2] K [1] MS 2.146(1) 2.479(1) 2.806(1) SH 1.353(1) 1.354(1) 1.357(1) MSH 93.0(1) 93.1(1) 95.0(1)
	[1] M.P.Bucchino, P.M.Sheridan, J.P.Young, M.K.L.Binns, D.W.Ewing, and L.M.Ziurys, J.Chem.Phys. 139,214307(2013).
	[2] A.Janczyk and L.M.Ziurys, Chem.Phys.Lett. 365,514(2002).
	LiOH		NaOH		KOH
	Table of Contents
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						Last Modified 13 Nov 2016