




















HOI 





































Iodine 



Nuclear
Quadrupole Coupling Constants 



in Hypoiodous Acid 























^{127}I nqcc's in HOI and DOI
were determined by Ozeki and Saito [1]. A heavy atom r_{o} structure was determined by Klaassen et al. [2]. 












^{127}I nqcc's were calculated
here on the r_{o} structure. These are compared with the experimental
values in Tables 1 and 2. Molecular structure parameters are given in Table 3. 












In Tables 1 and 2, 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. 


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}. 































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













Calc. 

Expt. [1] 










^{127}I 
X_{aa} 
 
2938.9 
 
2951.982(170) 



X_{bb} 

1447.2 

1454.864(111) 



X_{cc} 

1491.7 

1497.118(111) 



_{}X_{ab} 

57.9 

169.(76) 











RMS 

9.3 (0.47 %) 





RSD 

15.2 (1.23 %) 













X_{xx} 

1447.9 

1461.3(60) 



X_{yy} 

1491.7 

1497.1(60) 



X_{zz} 
 
2939.7 
 
2958.4(60) 



ETA 

0.0149 





Ø_{z,a} 

0.76 





Ø_{a,OI} 

1.81 





Ø_{z,OI} 

1.05 











































Table 2. Iodine
nqcc's in DOI (MHz). Calc. = B1LYP/6311G(df,p). Calculation was made
on the r_{o }structure. 













Calc. 

Expt. [1] 










^{127}I 
X_{aa} 
 
2932.3 
 
2945.294(170) 



X_{bb} 

1440.6 

1448.808(137) 



X_{cc} 

1491.7 

1496.486 



X_{ab} 

179.3 













RMS 

9.3 (0.47 %) 





RSD 

15.2 (1.23 %) 





























Table 3. HOI. Molecular structure parameters, r_{o} [2] (Å and degrees). HO is assumed value. 








HO 
0.9643 (ass.) 



OI 
1.991 



HOI 
105.4 























[1] H.Ozeki and S.Saito, J.Chem.Phys. 120,5110(2004). 


[2] J.J.Klaassen, J.Linder, and S.R.Leone, J.Chem.Phys. 104,7403(1996). 






















HOCl 
HOBr 
OIO 























Table of Contents 





Molecules/Iodine 






























HOI.html 






Last
Modified 9 Dec 2008 









