Br2O
		Bromine
	Nuclear Quadrupole Coupling Constants
		in Dibromine Monoxide
	The complete 79Br and 81Br nqcc tensors in dibromine monoxide have been determined by Müller and Cohen [1], which investigators also derived ro, rz, and re molecular structures.
	Calculation was made here of the nqcc tensors on the re molecular structure.  These are compared with the experimental nqcc's in Tables 1 and 2, calculated nqcc's in the 79Br81BrO molecule are given in Table 3.  Structure parameters are given in Table 4.
	In Tables 1 - 3, RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation for the B1LYP/TZV(3df,3p) model for calculation of the bromine nqcc's.
	Subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the molecular plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1.  Bromine nqcc's in 79Br2O (MHz).  Calculation was made on the equilibrium structure of Müller and Cohen [1].     Calc. Expt. [1]     79Br Xaa 556.02 552.119(196) Xbb - 75.78 - 73.379(138) Xcc - 480.24 - 478.740(149) Xab ± 616.84 ± 613.112(333)   RMS 2.78 (0.76 %) RSD 1.58 (0.39 %)   Xxx - 452.91 - 448.90(47) Xyy - 480.24 - 478.74(15) Xzz 933.15 927.64(46) ETA 0.02929 0.03217(53) Øz,a 31.44 31.4869(77) Øa,OBr 33.87 33.87 Øz,OBr   2.43
	Table 2.  Bromine nqcc's in 81Br2O (MHz).  Calculation was made on the equilibrium structure of Müller and Cohen [1].     Calc. Expt. [1]     81Br Xaa 464.54 461.232(164) Xbb - 63.31 - 61.300 * Xcc - 401.23 399.932 * Xab ± 515.36 ± 512.185(279)   RMS 2.36 (0.76 %) RSD 1.38 (0.40 %)   Xxx - 401.23 Xyy - 378.39 Xzz 779.62 ETA 0.02929 Øz,a 31.44 Øa,OBr 33.87 Øz,OBr   2.43
	* Calculated here from the experimental Xaa and Xbb - Xcc = 338.633(174) MHz.
	Table 1.  Bromine nqcc's in 79Br81BrO (MHz).  Calculation was made on the equilibrium structure of Müller and Cohen [1].     Calc. Expt.     79Br Xaa 555.04 Xbb - 74.79 Xcc - 480.24 Xab - 617.35   RSD 1.58 (0.39 %)   81Br Xxx 465.36 Xyy - 64.13 Xzz - 401.23 Xab 514.94   RSD 1.38 (0.40 %)
	Table 4.  Dibromine Monoxide.  Molecular structure parameters re [1] (Å and degrees). BrO 1.83786 BrOBr 112.249
	[1] H.S.P.Müller and E.A.Cohen, J.Chem.Phys. 106,8344(1997).
	OBrO		HOBr		CH2Br2
	Cl2O		O=CBr2
	Table of Contents
	Molecules/Bromine
						Br2O.html
						Last Modified 29 Dec 2008