HCO+
		Oxygen
	Nuclear Quadrupole Coupling Constants
		in Protonated Carbon Monoxide
	Table 1.  17O nqcc in HCO+ (MHz).  Calculation was made on the equilibrium structure [1].   eQq / Ref.   Experimental 4.597(28)  [2]   Calculated   B1B95/6-311++G(3df,3p) 4.446   B1LYP/6-311++G(3df,3p) 4.506   B3LYP/6-311++G(3df,3p) 4.513   MP4(SDQ)/6-311++G(3df,3pd) 4.620
	Molecular Structure, re [1]				HC = 1.092 031(24) Å
					CO = 1.105 581(4) Å
	[1] L.Dore, C.DelgiEsposti, and G.Cazzoli, AIP Conf.Proc. 386,141(1997).
	[2] L.Dore, C.Puzzarini, and G.Cazzoli, Can.J.Phys. 79,359(2001).
	CO
	Table of Contents
	Molecules/Oxygen
						HCO+.html
						Last Modified 16 Dec 2005