HCC-CCD
		Deuterium
	Nuclear Quadrupole Coupling Constants
		in Deuterodiacetylene
	The deuterium nqcc in deuterodiacetylene was first determined by Böttcher, et al. [1], and redetermined by Matsumura et al. [2].  The latter derived also a substitution structure and an estimated equilibrium structure.  Calculation of the nqcc was made here on this estimated equilibrium structure, which is given in Table 2.
	Table 1. Deuterium nqcc's in HCC-CCD (kHz).  Calculation was made on the estimated equilibrium structure of Matsumura et al. [2].     Calc. Expt. [1,2]     2H Xzz 216.6 206.1(4) 217(6)
	Table 2.  Deuterodiacetylene.  Structure parameters, est. re [2] (Å).   re [2] reemp [3] HC 1.0609 1.0615 HCC-CCH 1.2104 1.2083 HCC-CCH 1.3709 1.3737
	[1] O.Böttcher, N.Heineking, M.Andolfatto, and D.H.Sutter, Z.Naturforsch. 44a,89(1989).
	[2] K.Matsumura, R.D.Suenram, F.J.Lovas, and T.Tanaka, J.Mol.Spectrosc. 240,120(2006). Erratum: J.Mol.Spectrosc. 242,76(2007).
	[3] S.Thorwirth, M.E.Harding, D.Muders, and J.Gauss, J.Mol.Spectrosc. 251,220(2008).
	HCCH		HCCF		HCCBr		HCCCH3
	HCCCl		HCCCN		HCCNC		HCCCF3
	Table of Contents
	Molecules/Deuterium
	Summary/Acetylenes  Deuterium nqcc's in DCC-X.
						HCCCCH.html
						Last Modified 12 Sept 2006