OCS
		Oxygen and Sulfur
	Nuclear Quadrupole Coupling Constants
		in Carbonyl Sulfide
	Table 1.  17O nqcc in OCS (MHz).  Calculation was made on re structures [4-6].      eQq   Experimental [1] - 1.333(22)   Calculated on the re structure of Morino and Matsumura [4].   B1LYP/6-311++G(3df,3p) - 1.346   B3LYP/6-311++G(3df,3p) - 1.353   MP4(SDQ)/6-311++G(3df,3pd) - 1.346   Calculated on the re structure of Lahaye et al. [5].   B1LYP/6-311++G(3df,3p) - 1.309   B3LYP/6-311++G(3df,3p) - 1.316   MP4(SDQ)/6-311++G(3df,3pd) - 1.310   Calculated on the re structure of Foord et al. [6].   B1LYP/6-311++G(3df,3p) - 1.280   B3LYP/6-311++G(3df,3p) - 1.288   MP4(SDQ)/6-311++G(3df,3pd) - 1.282
	Table 2.  33S nqcc in OCS (MHz).  Calculation was made on re structures [4-6].     eQq / Ref.   Experimental - 29.122(3)  [1] - 29.1191(12)  [2] - 29.1184(12)  [3] Calculated on the re structure of Morino and Matsumura [4].   B3LYP/6-311G(3df,3p) - 29.39   B3LYP/TZV+(3df,3p) - 29.43   Calculated on the re structure of Lahaye et al. [5].   B3LYP/6-311G(3df,3p) - 29.52   B3LYP/TZV+(3df,3p) - 29.56   Calculated on the re structure of Foord et al. [6].   B3LYP/6-311G(3df,3p) - 29.63   B3LYP/TZV+(3df,3p) - 29.67
	Table 3.  OCS Molecular Structure, re (Å).    re [4]     re [5]      re [6] OC 1.1572 1.15617(14) 1.155386(21) CS 1.5606 1.56140(14) 1.562021(17)
	[1] I.Merke and H.Dreizler, Z.Naturforsch. 42a,1043(1987).
	[2] J.W.Bevan, A.C.Legon, and C.A.Rego, J.Chem.Soc. Faraday Trans. 88,3119(1992).
	[3] J.M.L.J.Reinartz and A.Dymanus, Chem.Phys.Lett. 24,346(1974).
	[4] Y.Morino and C.Matsumura, Bull.Chem.Soc.Jpn. 40,1095(1967).
	[5] J,-G.Lahaye, R.Vandenhaute, and A.Fayt, J.Mol.Spectrosc. 123,48(1987).
	[6] A.Foord, J.G.Smith, and D.H.Whiffen, Mol.Phys. 29,1685(1975)
	OCO		OCSe
	Table of Contents
	Molecules/Oxygen
	Molecules/Sulfur
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						Last Modified 8 May 2009