FSiCl
	Chlorine
	Nuclear Quadrupole Coupling Constants
		in Chlorofluorosilylene
	In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts 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 plane of the molecule.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.
	RSD is the residual standard deviation of calibration of the B1LYP/TZV(3df,2p) model for calculation of the Cl nqcc's.
	Table 1. Chlorine nqcc's in FSiCl (MHz).  Calculation was made on the rz structure of Fujitake and Hirota [1].     Calc. Expt.     35Cl Xaa - 16.16 Xbb 14.74 Xcc   1.41 |Xab| 15.58   RSD 0.49 (1.1 %)   Xxx 21.24 Xyy   1.41 Xzz - 22.65 ETA - 0.875 Øz,a 22.62 Øa,ClSi 23.58 Øz,ClSi   0.96   37Cl Xaa - 12.85 Xbb 11.73 Xcc   1.11 |Xab| 12.17   RSD 0.44 (1.1 %)
	Table 2. Molecular structure parameters, rz [1] (Å and degrees).   FSi 1.5960 SiCl 2.0714 FSiCl 100.85
	[1] M.Fujitake and E.Hirota, J.Mol.Struct. 413/414,21(1997).
	SiCl2		SiCl		SiH3Cl		SiF3Cl
	Table of Contents
	Molecules/Chlorine
						FSiCl.html
						Last Modified 6 June 2003