GeHCl3
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Trichlorogermane
	In Table 1, 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 Cl atom in the uv-plane.  Subscripts x,y,z refer to the principal axes of the nqcc tensor.  The y-axis is chosen coincident with the w-axis.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	In Tables 2 and 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.  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.  RSD is the residual standard deviation of calibration of the B1LYP/TZV(3df,2p) model for calculation of the nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.
	Table 1.  Chlorine nqcc's in GeH35Cl3 (MHz).  Calculation was made on the molecular structure of Venkateswarlu et al. [1].     Calc. Expt.   35Cl Xuu 15.69 Xvv - 39.31   Xww 23.62 |Xuv| 23.26   RSD 0.49 (1.1 %)   Xxx 24.21 Xyy 23.62 Xzz - 47.82 ETA - 0.012 Øz,u 69.89 Øu,CCl 69.36 Øz,CCl   0.53
	Table 2.  37Cl nqcc's in GeH37Cl35Cl2 (MHz).  Calculation was made on the molecular structure of Venkateswarlu et al. [1].     Calc. Expt.   37Cl Xcc 12.61 Xaa - 31.22   Xbb 18.61 |Xac| 18.04   RSD 0.44 (1.1 %)
	Table 3.  35Cl nqcc's in GeH37Cl35Cl2 (MHz).  Calculation was made on the molecular structure of Venkateswarlu et al. [1].     Calc. Expt.   35Cl Xaa   8.04 Xbb - 23.58   Xcc 15.53 |Xab| 27.11 |Xac| 11.68 |Xbc| 20.33   RSD 0.49 (1.1 %)
	* The algebraic sign of the product XabXacXbc is negative.
	Table 5.  GeHCl3  Structure parameters [1] (Å and degrees/minutes).   GeCl 2.1139(10) GeH 1.55(4) ClGeCl 108o17'(12')
	[1] P.Venkateswarlu, R.C.Mockler, and W.Gordy, J.Chem.Phys. 21,1713(1953).
	GeH3Cl		GeF3Cl		CHCl3		SiHCl3
	CFCl3		CH3CCl3		SPCl3		OPCl3
	NCl3		PCl3		AsCl3
	Table of Contents
	Molecules/Chlorine
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						Last Modified 29 April 2008