AsBr3
		Arsenic and Bromine
	Nuclear Quadrupole Coupling Constants
		in Arsenic Tribromide
	An rz structure arsenic trichloride of was determined by Robiette [1].  Calculation was made here on this structure of the arsenic and chlorine nqcc tensors.  The results are given in Table 1.  Structure parameters and atomic coordinates are given in Tables 2 and 3.
	In Table 1, Xuu is the component of the nqcc tensor along the threefold symmetry axis.  Corresponding to the atomic coordinates given below in Table 3, Xvv and Xww are the components along the v- and w- axes for the Br atom in the uv-plane.
	Subscripts x,y,z refer to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the w-axis.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the calibration residual standard deviation of the PBE1PBE/6-311++G(3df,3pd) model for calculation of the As efg/nqcc, and of the B1LYP/TZV(3df,3p) model for calculation of the Br efg's/nqcc's.
	Table 1. Arsenic and Bromine nqcc's in As79Br3 (MHz).     Calc. Expt.     75As Xzz - 145.1   RSD 3.5 (2.8 %)   79Br Xuu - 91.80 Xvv 303.27 Xww - 211.47 Xuv - 259.14   RSD 1.58 (0.39 %)   Xxx - 220.11 Xyy - 211.47 Xzz 431.58 ETA - 0.0200 Øz,u 62.04 Øu,AsCl 63.66 Øz,AsCl   1.62
	Table 2.  Structure parameters, rz [1] (Å and degrees).
				AsBr		2.324(3)
				BrAsBr		99.8(2)
	Table 3. Atomic coordinates  (More figures are show than are significant.)    u (Å)    v (Å)    w (Å) Cl -0.261946  2.052685  0.0 Cl -0.261946 -1.026342 ±1.777677 As  0.827761  0.0  0.0
	[1] A.G.Robiette, J.Mol.Struct. 35,81(1976).
	AsCl3		AsD3		CHBr3
	Table of Contents
	Molecules/Arsenic
	Molecules/Bromine
						AsBr3.html
						Last Modified 29 May 2014