H2Se
		Deuterium
	Nuclear Quadrupole Coupling Constants
		in Hydrogen Selenide
	Calculation was made here of the deuterium nqcc tensor in hydrogen selenide on the equilibrium molecular structure of Oka and Morino [1].  These are compared with the experimental nqcc's in Tables 1 and 2.
	In Tables 1 and 2, 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, which is perpendicular to the plane of the molecule.  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, which may be taken as an estimate of the uncertainty in the calculated nqcc's.
	Table 1.  Deuterium nqcc's in HD80Se (kHz).  Calculation was made on the re structure [1].      Calc.  Expt [2]     2H Xaa 122.4 Xbb - 50.7 Xcc - 71.8 |Xab|     4.7   RSD 1.1 (0.9 %)   Xxx - 50.8 Xyy - 71.8 Xzz 122.6 ETA 0.171 Øz,a 1.55 Øa,SeD 2.38 Øz,SeD 0.83
	Table 2.  Deuterium nqcc's in D2Se (kHz).  Calculation was made on the re structure [1].      Calc.  Expt.     2H Xaa   39.77 Xbb   31.98 Xcc - 71.76 |Xab|   86.59   RSD 1.1 (0.9 %)   Xxx - 50.8 Xyy - 71.8 Xzz 122.6 ETA 0.171 Øz,a 43.71 Øa,SeD 44.54 Øz,SeD   0.83
	Structure parameters, re [1]				HSe = 1.4605(30) Å
					HSeH = 90.92(12)o
	[1] T.Oka and Y.Morino, J.Mol.Spectrosc. 8,300(1962).
	[2] S.Chandra and A.Dymanus, Chem.Phys.Lett. 13,105(1972).
	H2O		H2S
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	Molecules/Deuterium
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						Last Modified 25 April 2010