ClOO
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in ClOO (Multiplicity = 2)
	Chlorine nqcc's in ClOO and an equilibrium molecular structure were reported by Suma et al. [1].  Calculation of the nqcc's was made here on the equilibrium structure, these are compared with the experimental values in Table 1.  Structure parameters are given in Table 2.
	In Table 1, RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation for the B1LYP/TZV(3df,3p) model for calculation of the chlorine nqcc's.   Note:  With the scf=tight option, the calculation does not converge.  Thus, calculation was made using the default convergence criteria.
	Subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the molecular symmetry plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1. Chlorine nqcc's in ClOO (MHz).  Calculation was made on the equilibrium molecular structure of Suma et al. [1].     Calc. Expt. [1]     35Cl Xaa - 82.11 - 81.0210(56) Xbb 36.21 35.2805(76) Xcc 45.88 45.7406(79) |Xab| 40.16 41.7(21)   RMS 0.84 (1.6 %) RSD 0.49 (1.1 %)   Xxx 48.57 48.69(61) Xyy 45.88 45.7406(47) Xzz - 94.45 - 94.43(61) ETA - 0.028 Øz,a 17.08 Øa,ClO 16.53 Øz,ClO   0.56     37Cl Xaa - 64.82 - 63.9366(88) Xbb 28.65 27.902(12) Xcc 36.16 36.035(13) |Xab| 31.50 30.3(63)   RMS 0.67 (1.6 %) RSD 0.44 (1.1 %)
	Table 2.  Molecular structure parameters re [1] (Å and degrees). ClO 2.084(1) OO 1.204(2) ClOO 115.4(1)
	[1] K.Suma, Y.Sumiyoshi, and Y.Endo, Abstract WG10, 58th Ohio State University Symposium on Molecular Spectroscopy 2003;  J.Chem.Phys. 121,8351(2004).
	ClO		Cl2O		HOCl		FClO3
	OClO		FClO2		CH3OCl
	Table of Contents
	Molecules/Chlorine
						ClOO.html
						Last Modified 23 Jan 2008