O2
		Oxygen
	Nuclear Quadrupole Coupling Constants
		in Molecular Oxygen
	Table 1.  17O nqcc in O2 (MHz).   eQq1 / Ref   Experimental - 8.42(18) [3] - 8.3(3)  [2]   - 8.29(5)  [1] Calculated   B1B95/6-311++G(3df,3p) - 8.129   B1LYP/6-311++G(3df,3p) - 8.164   B3LYP/6-311++G(3df,3p) - 8.213   MP4(SDQ)/6-311++G(3df,3pd) - 7.974
	Bond Length, rL = 1.20736 Å [2].
	[1] G.Cazzoli and C.DelgiEsposti, Chem.Phys.Lett. 113,501(1985).
	[2] G.Cazzoli, C.DelgiEsposti, P.G.Favero, and G.Severi, NuovoCimenti 62B,243(1981).
	[3] P.VonGerber, Helv.Phys.Acta 54,655(1972).
	B.J.Drouin, H.Gupta, S.Yu, C.E.Miller, and H.S.P.Müller, J.Chem.Phys.137,024305(2012).
	S.Yu, C.E.Miller, B.J.Drouin, and H.S.P.Müller, J.Chem.Phys. 137,024304(2012).
	S.Kassi, O.Leshchishina, I.E.Gordon, S.Yu, and A.Campargue, Chem.Phys.Lett. 502,37(2011).
	SO		OH		CO		SiO
	Table of Contents
	Molecules/Oxygen
						O2.html
						Last Modified 24 Nov 2004