SO
		Oxygen and Sulfur
	Nuclear Quadrupole Coupling Constants
		in Sulfur Monoxide Radical
	Table 1.  17O nqcc in SO (MHz).      eQq   Experimental [1] - 3.627(61)   Calculated   B1B95/6-311++G(3df,3p) - 3.514   B1LYP/6-311++G(3df,3p) - 3.479   B3LYP/6-311++G(3df,3p) - 3.537   MP4(SDQ)/6-311++G(3df,3pd) - 3.703
	Table 2.  33S nqcc in SO (MHz).      eQq / Ref   Experimental - 16.02(12)  [1]   - 16.22(38)  [2] Calculated   B3LYP/6-311G(3df,3p) - 16.66   B3LYP/TZV+(3df,3p) - 16.64
	Bond length, re(SO) = 1.480985 Å [3].
	[1] Th.Klaus, A.H.Saleck, S.P.Belov, G.Winnewisser, Y.Hirahara, M.Hayashi, E.Kagi, and K.Kawaguchi, J.Mol.Spectrosc. 180,197(1996).
	[2] Th.Klaus, S.P.Belov, A.H.Saleck, G.Winnewisser, and E.Herbst, J.Mol.Spectrosc. 168,235(1994).
	[3] F.J.Lovas and E.Tiemann, J.Phys.Chem.Ref.Data, 3,609(1974).
	M.E.Sanz, M.C.McCarthy, and P.Thaddeus, J.Chem.Phys. 119,11715(2003):  re(32S16O) = 1.5001096(5) Å, re(34S16O) = 1.5001079(5) Å.
	O2		OH		NO
	Table of Contents
	Molecules/Oxygen
	Molecules/Sulfur
						SO.html
						Last Modified 24 Nov 2004