HCCH
		Deuterium
	Nuclear Quadrupole Coupling Constants
		in Acetylene
	The deuterium nqcc in DCCD was derived by DeLeon and Muenter [1] by analysis of the molecular beam electric resonance spectrum of the Ar-DCCD van der Waals molecule.   Equilibrium molecular structures were derived by Kostyk and Welsh [2], Baldacci et al. [3], and Carter and Handy [4].
	Calculation was made here of the deuterium nqcc's on these equilibrium structures.  The results are shown in Table 1.  The structures are compared in Table 2.
	Table 1. Deuterium nqcc's in HCCH (kHz).     Calc. (a) re structure of Kostyk and Welsh [2] Calc. (b) re structure of Baldacci et al. [3] Calc. (c) re structure of Carter and Handy [4]   Calc. Expt. [1]     2H Xzz 214.0 (a) 208.5(9)   214.5 (b) 215.0 (c)
	The differences between calculated and experimental deuterium nqcc's are 5.5, 6.0, and 6.5 kHz (2.6, 2.9, and 3.1 %).
	Table 2.  HCCH Structure parameters (Å). re [2] re [3] re [4] HC 1.0625 1.06215 1.0618 CC 1.2024 1.20257 1.2028
	[1] R.L.DeLeon and J.S.Muenter, J.Mol.Spectrosc. 126,13(1987); J.Chem.Phys. 72,6020(1980).
	[2] E.Kostyk and H.L.Welsh, Can.J.Phys. 58,912(1980).
	[3] A.Baldacci, S.Ghersetti, S.C.Hurlock, and K.N.Rao, J.Mol. Spectrosc. 59,116(1976).
	[4] S.Carter and N.C.Handy, Mol.Phys. 100,681(2002).
	"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(HC) = 1.0613 Å, re(CC) = 1.2037 Å.
	"Rotational spectra of deuterated acetylenes: DCCH, D13CCH and DC13CH" G.Cazzoli, C.Puzzarini, L.Fusina, and F.Tamassia, J.Mol.Spectrosc. 247,115(2008).  rese(HC) = 1.06176(2) Å, rese(CC) = 1.20289(1) Å.
	HCC-CCH		HCCCl		HCCBr		HCCCH3
	HCCF		HCCCN		HCCNC		HCCCF3
	Table of Contents
	Molecules/Deuterium
	Summary/Acetylenes  Deuterium nqcc's in DCC-X.
						HCCH.html
						Last Modified 24 Jan 2008