CCD
		Deuterium
	Nuclear Quadrupole Coupling Constants
		in the Ethynyl Radical
	Calculation of the deuterium nqcc was made here on an approximate equilibrium structure given bt MP2/aug-cc-pVTZ optimization with ~re CC triple bond length.  Calculated and experimental [1] eQq are compared in Table 1.  Structure parameters are given in Table 2.
	Table 1. Deuterium nqcc's in CCD Radical (MHz).       Calc. Expt. [1]     2H eQq 0.2096 0.21(9)
	Table 2.  CCD Radical.  Approximate equilibrium molecular structure parameters (Å).   CC 1.2565 CD 1.0672
	[1] J.M.Vrtilek, C.A.Gottlieb, W.D.Langer, P.Thaddeus, and R.W.Wilson, Astr. Phys. J. 296, L35(1985).
	HCCH
	Table of Contents
	Molecules/Deuterium
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						Last Modified 14 Feb 2010