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.  (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




z,u
71.63




u,SiD
71.68




z,SiD
  0.05




 






 








 








 


 
Table 3.  Silyl Fluoride.  Structure parameters, re [1-3] ( 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 ()
  v ()
  w ()
 







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




 








 













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Last Modified 14 Sept 2009