DGeBr
		Bromine and Germanium
	Nuclear Quadrupole Coupling Constants
		in Bromogermylene
	Bromine and germanium nqcc's in DGeBr as well as an ro molecular structure have been reported by Kang et al. [1].  Calculations of the bromine and germanium nqcc tensors were made here on this structure.  These are compared with the experimental nqcc's in Tables 1 and 2.  Structure parameters are given in Table 3.
	In Table 1, 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.
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percent of average experimental nqcc).  RSD is the residual standard deviation of calibration of the computational model for calculation of the nqcc's.
	Table 1.  Bromine nqcc's in D74GeBr (MHz).     Calc. Expt. [1]   79Br Xaa 236.25 243.246(1) Xbb - 242.89 - 239.008(3)   Xcc     6.64   - 4.238(3) |Xab|     2.40   RMS 7.80 (4.81 %) RSD 1.58 (0.39 %)   Xxx - 242.90 Xyy     6.64 Xzz 236.26 ETA - 1.056 Øz,a 0.29 Øa,GeBr 1.18 Øz,GeBr 0.89   81Br Xaa 197.38 203.202(2) Xbb - 202.93 - 199.666 Xcc     5.55   - 3.536 |Xab|     1.99   RMS 6.51 (4.80 %) RSD 1.38 (0.40 %)
	Table 2.  Germanium nqcc's in D73Ge79Br (MHz).   Calc (1) = B3P86/6-311G(2d) model Calc (2) = B3PW91/6-311G(2d) model     Calc (1) Calc (2) Expt. [1]   Xaa   11.40   12.01     8.641(16) Xbb 177.04 176.44 220(21) Xcc - 188.44 - 188.46 - 229(21) |Xab|   34.91   35.19   RSD 0.95 (1.1 %) 0.96 (1.1 %)
	Table 3. Molecular Structure, ro [1]				DGe = 1.6131(3) Å
					GeBr = 2.3263(1) Å
					DGeBr = 94.1(1)o
	[1] L.Kang, F.X.Sunahori, D.J.Clouthier, A.J.Minei, and S.E.Novick, J.Chem.Phys. 130,124317(2009); 63rd OSU International Symposium on Molecular Spectroscopy, 2009.
	HCBr		HSiBr		HCCl
	HSiCl		HGeCl		FSiCl
	Table of Contents
	Molecules/Bromine
	Molecules/Germanium
						DGeBr.html
						Last Modified 7 July 2009