HOF
		Deuterium
	Nuclear Quadrupole Coupling Constants
		in Hypofluorous Acid
	Calculation was made here of the deuterium nqcc tensor in HOF on the equilibrium structure of Halonen and Ha [1].  These calculated nqcc's are given in Table 1.  Structure parameters are given in Table 2.
	In Table 1, the subscripts a,b,c refer to the principal axes of the inertia tensor, the subscripts x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the calibration residual standard deviation for the B3LYP/6-31G(df,3p) model for calculation of the nqcc's.
	Table 1.  Deuterium nqcc's in DOF (kHz).  Calculation was made on the re structure.       Calc. Expt.     2H Xaa - 81.3 Xbb 253.5 Xcc - 172.2 |Xab|   85.8   RSD 1.1 (0.9 %)   Xxx - 102.0 Xyy - 172.2 Xzz 274.2 ETA 0.256 Øz,a 103.57 Øa,OD 102.82 Øz,OD     0.75
	Table 2.  HOF Molecular structure parameters,  re [1] (Å and degrees).    HO 0.9657(16) OF 1.4350(31) HOF 97.54(50)
	[1] L.Halonen and T.-K.Ha, J.Chem.Phys. 89,4885(1988).
	HOCl		HOBr		HOI
	Table of Contents
	Molecules/Deuterium
						HOF.html
						Last Modified 6 Dec 2012