CO2
		Oxygen
	Nuclear Quadrupole Coupling Constants
		in Carbon Dioxide
	Table 1.  17O nqcc in CO2 (MHz).      eQq   Experimental [1] - 3.92(9)   Calculated   B1B95/6-311++G(3df,3p) - 3.859   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
	Molecular Structure, OCO, ro(CO) = 1.162 Å [1].
	[1] J.Gripp, H.Mäder, H.Dreizler, and J.L.Teffo, J.Mol.Spectrosc. 172,430(1995).
	OCS		OCSe		CO
	Table of Contents
	Molecules/Oxygen
						CO2.html
						Last Modified 24 Nov 2004