




















H_{2}Si=O 


































Deuterium 



Nuclear
Quadrupole Coupling Constants 



in Silanone 

































Calculation was made here of the deuterium nqcc tensors in silanone on the r_{m}^{rho} structure of Bogey et al. [1]. These are shown in Table 1. 












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 aaxis is coincident with the twofold
symmetry axis. The nqcc yaxis is chosen coincident with the inertia
caxis, which is perpendicular to the plane of the molecule. Ø
(degrees) is the angle between its subscripted parameters. ETA = (X_{xx}
 X_{yy})/X_{zz}. 


RSD is the calibration
residual standard deviation for the B3LYP/631G(df,3p) model for calculation of the nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's. 































Table 1. Deuterium nqcc's
in D_{2}Si=O_{ }(kHz). Calculation was made on the r_{m}^{rho} structure [1]. 













Calc. 

Expt. 










^{2}H 
X_{aa} 

 4.0 





X_{bb} 

49.9 





X_{cc} 
 
45.9 





X_{ab} 
± 
66.9 













RSD 

1.1 (0.9 %) 













X_{xx} 
 
49.2 





X_{yy} 
 
45.9 





X_{zz} 

95.0 





ETA 
 
0.035 





Ø_{z,a} 

56.0 





Ø_{a,SiD} 

56.0 





Ø_{z,SiD} 

0.0 


































Structure parameters, r_{m}^{rho} [1] 
Si=O = 1.515 Å 






SiH = 1.472 Å 






HSH = 112.0^{o} 






















[1] M.Bogey, B.Delcroix, A.Walters, and J.C.Guillemin, J.Mol.Spectrosc. 175,421(1996). 






















H_{2}O 
H_{2}C=O 
H_{2}C=S 
H_{2}Si=S
^{} 






















Table of Contents 





Molecules/Deuterium 






























H2SiO.html 






Last
Modified 16 Feb 2009 









