FClO3
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Perchloryl Fluoride
	Müller and Gerry [1] determined the chlorine nqcc's in perchloryl fluoride and derived an equilibrium molecular structure.  An equilibrium structure was derived also by Burczyk et al. [2].
	Calculation of the nqcc's was made on these equilibrium structures.  The results are compared with the experimental values in Table 1.  The structures are compared in Table 2.
	Table 1. Chlorine nqcc's in FClO3 (MHz).   Calc / Ref   Reference is for the structure on which calculation was made.     Calc / Ref Expt. [1]     35Cl Xzz - 17.01  [1] - 19.65624(54) - 17.62  [2]   37Cl Xzz - 13.41  [1] - 15.49254(54) - 13.88  [2]
	For calculation on the equilibrium structure of Müller and Gerry [1], the difference between calculated and experimental 35Cl nqcc's is 2.64 MHz (13.4 %).  For 37Cl, the difference is 2.08 MHz (13.5 %).
	For calculation on the equilibrium structure of Burczyk et al. [2], the difference between calculated and experimental 35Cl nqcc's is 2.04 MHz (10.4 %).  For 37Cl, the difference is 1.61 MHz (10.4 %).
	Table 2.  Molecular structure parameters (Å and degrees).  re [1]  re [2] FCl 1.6105 1.598 ClO 1.3967 1.400 FClO 101.99 102.7
	[1] H.S.P.Müller and M.C.L.Gerry, J.Mol.Spectrosc. 175,120(1996).
	[2] K.Burczyk, H.Büger, M.LeGuennec, G.Wlodarczak, and J.Demaison, J.Mol.Spectrosc. 148,65(1991).
	FClO2		ClO2		Cl2O
	HOCl		CH3OCl		ClO
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	Molecules/Chlorine
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						Last Modified 3 June 2003