CO2
		Oxygen
	Nuclear Quadrupole Coupling Constants
		in Carbon Dioxide
	Table 1.  17O nqcc in CO2 (MHz).      eQq   Experimental [1] - 3.92(9)   Calculation made on the ro structure [1]   B1LYP/6-311++G(3df,3p) - 3.837   B3LYP/6-311++G(3df,3p) - 3.832   MP4(SDQ)/6-311++G(3df,3pd) - 3.915   Calculation made on the re structure [2]   B1LYP/6-311++G(3df,3p) - 3.784   B3LYP/6-311++G(3df,3p) - 3.778   MP4(SDQ)/6-311++G(3df,3pd) - 3.863   Calculation made on the re structure [3]   B1LYP/6-311++G(3df,3p) - 3.779   B3LYP/6-311++G(3df,3p) - 3.774   MP4(SDQ)/6-311++G(3df,3pd) - 3.859
	Molecular Structure		OCO	ro(CO) = 1.162 Å   [1]
				re(CO) = 1.1601 Å   [2]
				re(CO) = 1.159959(1) Å   [3]
	[1] J.Gripp, H.Mäder, H.Dreizler, and J.L.Teffo, J.Mol.Spectrosc. 172,430(1995).
	[2] K.L.Bak, J.Gauss, P.Jørgensen, J.Olsen, T.Helgator, and J.F.Stanton, J.Mol.Spectrosc. 114,6548(2001).
	[3] G.Graner, C.Rossetti, and D.Bailly, Mol.Phys. 58,627(1986).
	J.-L.Teffo and J.F.Ogilvie, Mol.Phys. 80,1507(1993):  reBO(CO) = 1.1599792(22) Å
	OCS		OCSe		CO
	Table of Contents
	Molecules/Oxygen
						CO2.html
						Last Modified 7 May 2009