NSCl
	Nitrogen and Chlorine
	Nuclear Quadrupole Coupling Constants
		in Nitrogen Thiochloride
	Calculation of the N and Cl nqcc's in NSCl were made on the substitution structure of Beppu et al. [1].  These are compared with the experimental values in Tables 1 - 3.  Structure parameters are given in Table 3.
	In Tables 1 - 3, RMS is the root mean square difference between calculated and experimental nqcc's (percentage of average experimental nqcc).  RSD is the residual stand deviation of calibration of the model for calculation of the nqcc's.
	Table 1. Nitrogen nqcc's in NS35Cl (MHz).  Calculation was made on the substitution structure of Beppu et al. [1].     Calc. Expt. [2]     14N Xaa - 1.611 - 1.42(6) Xbb - 4.389 - 4.16(6) Xcc 6.000 5.58 |Xab| 0.334   RMS 0.30 (8.0 %) RSD 0.030 (1.3 %)
	Table 2.  Cl nqcc's in NSCl (MHz).  Calculation was made on the substitution structure of Beppu et al. [1].     Calc. Expt. [2]     35Cl Xaa - 41.22 - 39.00(3) Xbb 25.49 23.84(4) Xcc 15.73 15.16 |Xab| 15.40   RMS 1.63 (6.3 %) RSD 0.49 (1.1 %)   37Cl Xaa - 32.55 Xbb 20.16 Xcc 12.39 |Xab| 11.98   RSD 0.44 (1.1 %)
	Table 3.  Cl nqcc's in 15NSCl (MHz).  Calculation was made on the substitution structure of Beppu et al. [1].     Calc. Expt. [1]     35Cl Xaa - 40.90 - 38.51 Xbb 25.18 23.51 Xcc 15.72 15.00 |Xab| 16.04   RMS 1.73 (6.7 %) RSD 0.49 (1.1 %)   37Cl Xaa - 32.30 Xbb 19.92 Xcc 12.39 |Xab| 12.49   RSD 0.44 (1.1 %)
	Table 4. NSCl Structure parameters, rs [1] (Å and degrees). NS 1.450 SCl 2.161 NSCl 117.7
	[1] T.Beppu, E.Hirota, and Y.Morino, J.Mol.Spectrosc. 36,386(1970).
	[2] R.Cervellati, D.G.Lister, A.Delgi Esposti, and F.Ortolani, Il Nuovo Cimento D 3,475(1984).
	NSF		SCl2
	Table of Contents
	Molecules/Chlorine
	Molecules/Nitrogen
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						Last Modified 20 Feb 2011