CC-CCD-
		Deuterium
	Nuclear Quadrupole Coupling Constants
		in Diethynyl Anion
	Calculation of the deuterium nqcc was made here on an approximate equilibrium structure given bt MP2/aug-cc-pVTZ optimization with ~re CC bond lengths.  Calculated and experimental [1] eQq are compared in Table 1.  Structure parameters are given in Table 2.
	Table 1. Deuterium nqcc's in CC-CCD- (MHz).       Calc. Expt. [1]     2H eQq 0.2303 0.204(6)
	Calculated acetylenic D nqcc's are typically larger than the experimental values.  See here.
	Table 2.  C(1)C(2)-C(3)C(4)D-.  Approximate equilibrium molecular structure parameters (Å).   C(1)C(2) 1.2440 C(2)C(3) 1.3697 C(3)C(4) 1.2195 C(4)D 1.0602
	[1] M.C.McCarthy and P.Thaddeus, J.Chem.Phys. 129,054314(2008).
	Table of Contents
	Molecules/Deuterium
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						Last Modified 23 Nov 2012