ONO Radical
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Nitrogen Dioxide Radical
	An equilibrium structure of nitrogen dioxide radical was derived by Morino, et al. [1].  Calculation of the nitrogen nqcc's was made here on this structure.  These are given in Table 1, structure parameters in Table 2.
	In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts 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 plane of the molecule.  ETA = (Xxx - Xyy)/Xzz.  RSD is the residual standard deviation of calibration of the B3PW91/6-311+G(df,pd) model for calculation of the nqcc's.
	Table 1.  Nitrogen nqcc's in ONO (MHz).     Calc. Expt.     14N Xaa(xx) 0.808 Xbb(zz) - 3.436 Xcc(yy) 2.628 ETA 0.530     RSD 0.030 (1.3 %)
	Table 2.  ONO.  Molecular structure parameters, re  [1].   NO 1.19389(4) Å ONO 133o51.4(2)'
	[1] Y.Morino, M.Tanimoto, S.Saito, and R.A.T.Tanaka, J.Mol.Spect. 98,331(1983).
	NO	FNF	NS	CN	NSi	NCCS	CH2CN	CH2CCCN
	Table of Contents
	Molecules/Nitrogen
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