SiCl2
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Silicon Dichloride
	Calculation of the Cl nqcc's in silicon dichloride was amde of the ro [1] and re [2] molecular structures.  These are compared with the experimental [1] nqcc's in Tables 1 and 2.  Structure parameters are given in Table 3.
	In Tables 1 and 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.
	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 plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1. Chlorine nqcc's in SiCl2 (MHz).  Calculation was made on the effective ro molecular structure of Tanimoto et al. [1].     Calc. Expt. [1]     35Cl Xaa - 7.37 - 8.061(80) Xbb   5.82 5.520 Xcc   1.56 2.540 Xab ± 23.83   RMS 0.71 (13 %) RSD 0.49 (1.1 %)   Xxx 23.95 Xyy   1.56 Xzz - 25.50 ETA - 0.878 Øz,a 37.26 Øa,SiCl 39.37 Øz,SiCl   2.11     37Cl Xaa - 5.81 Xbb   4.58 Xcc   1.23 Xab ± 18.78
	The angle between the two z-axes is 4.22o larger than the ClSiCl angle.  This is typical of  the XCl2 dichloride moiety.
	Table 2. Chlorine nqcc's in SiCl2 (MHz).  Calculation was made on the equilibrium re molecular structure of Fujitake and Hirota [2].     Calc. Expt. [1]     35Cl Xaa - 7.32 - 8.061(80) Xbb   5.91 5.520 Xcc   1.41 2.540 Xab ± 23.68   RMS 0.81 (15 %) RSD 0.49 (1.1 %)   Xxx 23.88 Xyy   1.41 Xzz - 25.29 ETA - 0.889 Øz,a 37.20 Øa,SiCl 39.34 Øz,SiCl   2.14     37Cl Xaa - 5.77 Xbb   4.66 Xcc   1.11 Xab ± 18.66
	The angle between the two z-axes is 4.28o larger than the ClSiCl angle.  This is typical of  the XCl2 dichloride moiety.
	Table 3.  Molecular structure parameters, ro and re (Å and degrees).   ro [1] re [2] SiCl 2.0700 2.065310(26) ClSiCl 101.25 101.3240(16)
	[1] M.Tanimoto, H.Takeo, C.Matsumura, M.Fujitake, and E.Hirota, J.Chem.Phys. 91,2102(1989).
	[2] M.Fujitake and E.Hirota, Spectrochim.Acta A, 59,1345(1994).
	A.Rizzo, C.Puzzarini, S.Coriani, and J.Gauss, J.Chem.Phys. 124,064302(2006).  CCSD(T) caculation of the nuclear quadrupole coupling constants.
	B.P.Prascher, R.M.Lucente-Schultz, and A.K.Wilson, Chem.Phys. 359,1(2009).  CCSD(T) optimization of the molecular structure.
	SiH3Cl		SiHCl3		GeH3Cl		CH3SiCl2CH3
	CCl2		SiCl		(CH3)3SiCl
	Table of Contents
	Molecules/Chlorine
						SiCl2.html
						Last Modified 30 March 2006