SiH3F
		Deuterium
	Nuclear Quadrupole Coupling Constants
		in Silyl Fluoride
	Calculation of the deuterium nqcc's in silyl fluoride was made on the equilibrium structure of Boulaftali et al. [1].  The results are given in Table 1.  Structure parameters and atomic coordinates are given in Tables 2 and 3, respectively.
	In Table 1, subscripts u,v,w refer to the coordinate axes defined in Table 3.  The u-axis is along the threefold symmetry axis.  The nqcc's given below with these subscripts are those for the H atom in the uv-plane.
	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.
	Table 1.  Deuterium nqcc's in SiD3F (kHz).  Calculation was made on the equilibrium structure [1].   Calc. Expt.   2H Xuu - 32.5 Xvv 82.8   Xww - 50.3 Xuv 43.0   Xxx - 46.8 Xyy - 50.3 Xzz 97.1 ETA 0.0364 Øz,u 71.63 Øu,SiD 71.68 Øz,SiD   0.05
	Table 3.  Silyl Fluoride.  Structure parameters, re [1-3] (Å and degrees).     re [1]   re [2]   re [3] SiH 1.4696(2) 1.4694(3) 1.470(4) SiF 1.5907(9) 1.5905(2) 1.591(4) HSiF 108.32(15) 108.30(3) 108.4(1) HSiH 110.60(14)
	Table 4.  Silyl Fluoride.  Atomic coordinates, re [1] (More figures are shown than are significant.)     u (Å)   v (Å)   w (Å)   H 0.979299 1.395115 0.0 H 0.979299 - 0.697557 ± 1.208205 Si 0.517368 0.0 0.0 F - 1.073332 0.0 0.0
	[1]  N.Boulaftali, N.Ben Sari-Zizi, G.Graner, and J.Demaison, J.Mol.Spectrosc. 216,284(2002).
	[2]  C.Puzzarini, G.Cazzoli, and J.Gauss, Abstract/Poster N19, 21st Colloquium on High Resolution Molecular Spectroscopy, Castellammare di Stabia, Italy, 2009.
	[3[ A.G.Robiette, C.Georghiou, and J.G.Baker, J.Mol.Spectrosc. 63,391(1976).
	SiF3H		H2Si=O		H2Si=S
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	Molecules/Deuterium
						SiH3F.html
						Last Modified 14 Sept 2009