HCCCl
		Deuterium and Chlorine
	Nuclear Quadrupole Coupling Constants
		in Chloroacetylene
	Chloroacetylene has been the subject of a number of spectroscopic studies.  Relevant to this work are the publications of Heineking et al. [1], Tack and Kukolich [2], Horn et al. [3], and LeGuennec et al. [4].  [1] and [2] each report measurements of both deuterium and chlorine nqcc's.  [3] and [4] report respectively re and rmrho molecular structures.
	Calculation was made here of the deuterium and chlorine nqcc's on the re structure.  These are compared with the experimental values in Table 1.  The re and rmrho structure parameters are compared in Table 2.
	Table 1. Deuterium and Chlorine nqcc's in HCCCl (MHz).     Calc. Expt.     2H Xzz 0.2172 0.2070(28) [1]   0.2085(15) [2]   35Cl Xzz - 79.60 - 79.7358(19) [1] - 79.7395(10) [2]   37Cl Xzz - 62.73 - 62.8451(27) [1]
	The difference between calculated and experimental 2H nqcc's is 10.2 kHz (4.9 %).  For 35Cl, the difference is 0.14 MHz (0.17 %).  For 37Cl, the difference is 0.11 MHz (0.18 %).
	Table 2.  Structure parameters (Å). re [3] rmrho [4] HC 1.0605 1.0604 CC 1.2030 1.2032 CCl 1.6353 1.6355
	[1] N.Heineking, M.Andolfatto, U.Keussen, A.Mues, and H.Dreizler, Z.Naturforsch. 44a,735(1989).
	[2] L.M.Tack and S.G.Kukolich, J.Mol.Spectrosc. 94,95(1982).
	[3] M.Horn, P.Botschwina, and J.Flügge, J.Chem.Soc. Faraday Trans. 89,3669(1993).
	[4] M.LeGuennec, G.Wlodarczak, J.Demaison, H.Bürger, and O.Polanz, J.Mol.Spectrosc. 158,357(1993).
	HCCH		HCCF		HCCBr		HCCCH3
	FCCCl		HCCCN		HCCNC		HCCCF3
	Table of Contents
	Molecules/Deuterium
	Molecules/Chlorine
	Summary/Acetylenes  Deuterium nqcc's in DCC-X.
						HCCCl.html
						Last Modified 29 May 2003