t-HNNH			PDF
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in trans-Diazene
	Calculation of the nitrogen nqcc's in trans-diazene was made on the equilibrium molecular structure of Demaison et al. [1].  The results are given in Table 1.  Structure parameters are given 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.  Ø (degrees) is the angle between its subscripted parameters. 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 trans-diazene (MHz).       Calc. Expt.     14N Xaa - 0.219 Xbb - 4.425 Xcc 4.644 |Xab| 2.260   RSD 0.030 (1.3 %)     Xxx 0.765 Xyy 4.644   Xzz - 5.410 ETA 0.717 Øz,a 66.47   Øa,bi 62.6 Øz,bi*   3.9
	* The z-axis makes an angle of 3.9o with the external bisector ( 'bi' ) of the NNH angle.  PDF
	Table 2. Molecular structure parameters, re [1] (Å and degrees).   NN 1.247(1) NH 1.029(1) HNN 106.3(1)
	[1] J.Demaison, F.Hegelund, and H.Bürger, J.Mol.Struct. 413-414,447(1997).
	J.M.L.Martin and P.R.Taylor, Mol.Phys. 96,681(1999).  CCSD(T)/CBS structure: NN = 1.2486 Å, NH = 1.0283 Å, HNN = 106.17o.
	"The accurate determination of molecular equilibrium structures" K.L.Bak, J.Gauss, P.Jørgensen, J.Olsen, T.Helgator, and J.F.Stanton, J.Mol.Spectrosc. 114,6548(2001).   re(NH) = 1.0286 Å, re(NN) = 1.2457 Å, re(HNN) = 106.36o.
	N2		NNH+		NNO
	Hydrazine		Diazirine
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 28 March 2006