PCl3
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Phosphorous Trichloride
	In Table 1, Xuu is the component of the nqcc tensor along the threefold symmetry axis.  Corresponding to the atomic coordinates given below in Table 4, Xvv and Xww are the components along the v- and w- axes for the Cl atom in the uv-plane.  ETAQ = (Xvv - Xww)/Xuu.
	The subscripts x,y,z refer to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the w-axis.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percent of average experimental nqcc).  RSD is the residual standard deviation of the calibration of the model for calculation of the nqcc's.
	Table 1.  Chlorine nqcc's in PCl3 (MHz).     Calc. Expt. [1]   35Cl Xuu 12.46 12.57(9) ETAQ - 5.06 - 5.0(1) Xvv - 37.77 - 37.71 *   Xww 25.31 25.14 * Xuv 32.82   RMS 0.12 (0.5 %) RSD 0.49 (1.1 %)   Xxx 28.68 Xyy 25.31 Xzz - 53.99 - 53.8(18) ETA - 0.0623 - 0.0665 ** Øz,u 63.71 Øu,PCl 62.28 Øz,PCl   1.43   1.4(3)   37Cl Xuu   9.82 Xvv - 29.77 Xww 19.95 Xuv 25.87
	* Calculated here from the experimental Xuu and ETAQ
	** Taken from NQR study of solid PCl3 (see Ref.[1]).
	The pyramid formed by the z-principal axes of the three Cl nqcc tensors is somewhat 'flatter' than the molecular pyramid.  This is typical of the pyramidal trichlorides.
	Table 2. Structure parameters, ro [2] PCl = 2.043 Å ClPCl = 100o6'
	Table 3. Atomic coordinates, ro (More figures are shown than are significant.)     u (Å)   v (Å)   w (Å) Cl - 0.216006 1.808462 0.0 Cl - 0.216006 - 0.904231 ± 1.566174 P 0.734422 0.0 0.0
	[1] J.H.Carpenter, A.Walters, M.D.Rabbett, and J.G.Baker, J.Mol. Spectrosc. 131,77(1988).
	[2] P.Kisliuk and C.H.Townes, J.Chem.Phys. 18,1109(1950).
	G.Cazzoli, J.Mol.Spectrosc. 53,37(1974).   Two rs structures:  2.0450(72) Å, 100o12(20)' and 2.0426(5) Å, 100o6(1)'.
	NCl3		OPCl3		CHCl3		SiHCl3
	AsCl3		SPCl3		CFCl3		CH3CCl3
	Table of Contents
	Molecules/Chlorine
						PCl3.html
						Last Modified 3 June 2003