HSiBr
		Bromine
	Nuclear Quadrupole Coupling Constants
		in Monobromosilylene
	Calculation of the Br nqcc tensor in monobromosilylene was made here on the ro structure of Harjanto et al. [1], and on the estimated rez structure of Hostutler et al. [2].  These are compared in Tables 1 and 2 with the experimental nqcc's of Tackett et al. [3].
	In Tables 1 and 2, 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.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RMS is the root measn square difference between calculated and experimental diagonal nqcc.  RSD is the residual standard deviation of the calibration of the B1LYP/TZV(3df,3p) model for calculation of the nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.
	Table 1.  79Br nqcc's in HSiBr (MHz).  Calculation was made on the ro structure of Harjanto et al. [1], and on the estimated rez structure of Hostutler et al. [2]     Calc. [1] Calc. [2] Expt. [3]     Xaa 224.46 223.57 225.018(2) Xbb - Xcc - 264.49 - 266.86 - 252(11) Xbb - 244.48 - 245.21 - 238.5(55) Xcc   20.01   21.64   13.5(55) |Xab|   10.85   12.95   RMS 5.1 (3.2 %) 6.2 (3.9 %) RSD 1.58 (0.39 %) 1.58 (0.39 %)   Xxx   20.01   21.64 Xyy - 244.73 - 245.57 Xzz 224.71 223.92 ETA 1.178 1.193 Øz,a   1.32   1.58 Øa,SiBr   1.45   1.42 Øz,SiBr   0.12   0.16
	Table 2.  81Br nqcc's in HSiBr (MHz).  Calculation was made on the ro structure of Harjanto et al. [1], and on the estimated rez structure of Hostutler et al. [2]     Calc. [1] Calc. [2] Expt. [3]     Xaa 187.53 186.78 187.975(2) Xbb - Xcc - 220.97 - 222.95 - 186(15) Xbb - 204.25 - 204.87 - 187.0(75) Xcc   16.72   18.08    -1.0(75) |Xab|     9.06   10.82   RMS 14.3 (11.4 %) 15.1 (12.0 %) RSD 1.38 (0.40 %) 1.38 (0.40 %)   Xxx   16.72   18.08 Xyy - 204.46 - 205.17 Xzz 187.74 187.08 ETA 1.178 1.193 Øz,a   1.32   1.58 Øa,SiBr   1.45   1.42 Øz,SiBr   0.12   0.16
	Table 3.  HSiBr.  Molecular structure parameters, ro [1] and rez [2] (Å and degrees).     ro   rez HSi 1.518(1) 1.503(9) SiBr 2.237(1) 2.235(1) HSiBr   93.4(3)   92.8(4)
	[1] H.Harjanto, W.W.Harper, and D.J.Clouthier, J.Chem.Phys. 105,10189(1996).
	[2] D.A.Hostutler, N.Ndiege, D.J.Clouthier, and S.W.Pauls, J.Chem.Phys. 115,5485(2001).
	[3] B.S.Tackett, D.J.Clouthier, J.N.Landry, and W.Jäger, J.Chem.Phys. 122,214314(2005).
	SiH3Br		SiF3Br		SiH3Cl
	SiCl2		SiH2Cl2		HCBr
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	Molecules/Bromine
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						Last Modified 22 Nov 2007