ClF3
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in Chlorine Trifluoride
	Chlorine nqcc's in chlorine trifluoride were determined by Müller [1] and Haubrich, Roehrig, and Kukolich [2].  Equilibrium [1] and effective [2] molecular structure were derived.
	Calculation of the chlorine nqcc's was made here on the equilibrium structure.   These nqcc's are compared with the experimental values in Table 1.  The structure parameters are compared in Table 2.
	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,2p) model for calculation of the chlorine nqcc's.
	Table 1. Chlorine nqcc's in ClF3 (MHz).  Calculation was made on the equilibrium molecular structure [1].     Calc. Expt. [1]     35Cl Xaa - 81.41 - 82.0281(90) Xbb - 65.33 - 65.3590(101) Xcc 146.74 147.3871(86)   RMS 0.52 (0.52 %) RSD 0.49 (1.1 %)   37Cl Xaa - 64.16 - 64.6464(119) Xbb - 51.48 - 51.5264(102) Xcc 115.64 116.1728(127)     RMS 0.41 (0.53 %) RSD 0.44 (1.1 %)
	Table 2.  Molecular structure parameters re [8] (Å and degrees). T-Shape   re [1]   ro [2] ClFax 1.69664 1.70073 ClFeq 1.5967 1.5985 FaxClFeq 87.45 87.48
	[1] H.S.P.Müller, Phys.Chem.Chem.Phys. 3,1570(2001).
	[2] S.T.Haubrich, M.A.Roehrig, and S.G.Kukolich, J.Chem.Phys. 93,121(1990).
	ClF		FClO2		FClO3
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	Molecules/Chlorine
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						Last Modified 4 June 2003