




















DSiI 





































Iodine 



Nuclear
Quadrupole Coupling Constants 



in
Monoiodosilylene 























^{127}I nqcc's in DSiI and an
r_{o} structure were determined by Kang et al. [1]. 












^{127}I nqcc's were
calculated here on the r_{o} structure. These
are compared with the experimental values in Table 1. Molecular
structure parameters are given in Table 2. 












In Table 1, subscripts a,b,c refer to
the principal axes of the inertia tensor; x,y,z to the principal
axes of the nqcc tensor. The nqcc yaxis is chosen coincident
with the inertia caxis, these are perpendicular to the molecular
plane. Ø (degrees) is the angle between its subscripted
parameters. ETA = (X_{xx}  X_{yy})/X_{zz}. 


RMS is the root mean square
difference between calculated and experimental diagonal nqcc's
(percentage of the average of the magnitudes of the experimental
nqcc's). RSD is the calibration residual standard deviation for
the B1LYP/6311G(df,p) model for calculation of the nqcc's, which may
be taken as an estimate of the uncertainty in the calculated nqcc's. 































Table 1. Iodine nqcc's in
DSiI (MHz). Calc. = B1LYP/6311G(df,p). Calculation was
made on the r_{o }structure. 













Calc. 

Expt. [1] 










^{127}I 
X_{aa} 
 
778.6 
 
795.744(2) 



X_{bb} 

862.8 

833.330 



X_{cc} 

 84.2 

37.586 



X_{ab} 

77.2 

84(8) 











RMS 

33.4 (6.01 %) 





RSD 

15.2 (1.23 %) 













X_{xx} 

866.4 





X_{yy} 

 84.2 





X_{zz} 
 
782.2 





ETA 
 
1.215 





Ø_{z,a} 

2.69 





Ø_{a,SiI} 

2.56 





Ø_{z,SiI} 

0.13 







































Table 3. HSiI.
Molecular structure parameters, r_{o} [1] (Å
and degrees). 








HSi 
1.5405(16) 



SiI 
2.46143(9) 



HSiI 
92.68(6) 























[1] L.Kang, M.A.Gharaibeh,
D.J.Clouthier, S.E.Novick, J.Mol.Spectrosc. 271,33(2012); 64th Ohio State University Symposium on
Molecular Spectroscopy, June 2226, 2009. 




























HCCl 
HCBr 
HSiCl 
HSiBr 
HGeCl 
HGeBr 
FSiCl 
ClCCl 






















Table of Contents 





Molecules/Iodine 






























DSiI.html 






Last
Modified 8 July 2009 









