HGeCl						PDF
		Chlorine and Germanium
	Nuclear Quadrupole Coupling Constants
		in Chlorogermylene
	Calculations of 35Cl and 73Ge nqcc's in HGeCl were made on an ro structure derived by Lin et al. [1], and on an rez structure derived by Tackett et al. [2].  These are compared with the (limited) experimental results [1] in Tables 1 - 3.
	In Tables 1 - 3, subscripts a,b,c refer to the principal axes of the inertia tensor.   Subscripts x,y,z refer to the principal axes of the nqcc tensor.  The y-axis is chosen coincident with the c-axis.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the residual standard deviation of calibration of the computational model for calculation of the nqcc's.
	Table 1.  35Cl nqcc's in H73GeCl (MHz).  Calculation was made on the ro [1] and rez [2] structures.   Calc/ro  Calc/rez Expt. [1] Xaa - 29.66 - 29.48 - 30.45(2) Xbb 30.67 30.91 Xcc - 1.00 - 1.43 |Xab|   0.79   0.18   RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 30.68 30.91 Xyy - 1.00 - 1.43 Xzz - 29.67 - 29.48 ETA - 1.068 - 1.097 Øz,a 0.75 0.17 Øa,GeCl 0.70 0.67 Øz,GeCl 1.45 0.84
	Table 2.  73Ge nqcc's in HGe35Cl (MHz).  Calculation was made on the ro [1] structure.     Calc. [a] B3P86/6-311G(2d) model. Calc. [b] B3PW91 /6-311G(2d) model.   Calc. [a] Calc. [b] Expt. [1]     Xaa   11.57   12.18 13.24(3) Xbb 182.91 182.28 Xcc - 194.49 - 194.46 |Xab|   38.38   38.63   RSD 0.95 (1.1 %) 0.96 (1.1 %)   Xxx     3.37     3.82 Xyy 191.12 190.64 Xzz - 194.49 - 194.46 ETA 0.965 0.961 Øx,a 12.06 12.21 Øa,GeCl   0.70   0.70 Øx,GeCl 12.77 12.92
	Table 3.  73Ge nqcc's in HGe35Cl (MHz).  Calculation was made on the rez [2] structure.     Calc. [a] B3P86/6-311G(2d) model. Calc. [b] B3PW91 /6-311G(2d) model.   Calc. [a] Calc. [b] Expt. [1]     Xaa   12.44   13.04 13.24(3) Xbb 183.12 182.50 Xcc - 195.56 - 195.55 |Xab|   41.63   41.86   RSD 0.95 (1.1 %) 0.96 (1.1 %)   Xxx     2.82     3.27 Xyy 192.73 192.28 Xzz - 195.56 - 195.55 ETA 0.971 0.967 Øx,a 13.00 13.14 Øa,GeCl   0.67   0.67 Øx,GeCl 13.67 13.82
	HGeCl Molecular Structure, ro [1]				HGe = 1.594(2) Å
					GeCl = 2.1763(3) Å
					HGeCl = 95.3(2)o
	HGeCl Molecular Structure, rez [2]				HGe = 1.586(2) Å
					GeCl = 2.171(2) Å
					HGeCl = 93.9o
	[1] W.Lin, L.Kang, and S.E.Novick, J.Mol. Spectrosc. 230,93(2005).
	[2] B.S.Tackett, D.J.Clouthier, K.L.Pacheco, and G.A.Schick, J.Chem.Phys. 124,124320(2006).
	HCCl		HSiCl		HGeBr		HSiBr
	Table of Contents
	Molecules/Chlorine
	Molecules/Germanium
						HGeCl.html
						Last Modified 1 Nov 2012