




















HOF 





































Deuterium 



Nuclear
Quadrupole Coupling Constants 



in
Hypofluorous Acid 

































Calculation was made here of the
deuterium nqcc tensor in HOF on the equilibrium structure of Halonen
and Ha [1]. These calculated nqcc's are given in Table 1.
Structure parameters are
given in Table 2. 












In Table 1, the subscripts a,b,c
refer to the principal axes of the inertia tensor, the subscripts x,y,z
to the principal axes of the nqcc tensor. The nqcc yaxis is
chosen coincident with the inertia caxis. 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. 































Table 1. Deuterium nqcc's
in DOF_{ }(kHz). Calculation was made on the r_{e}
structure. 













Calc. 

Expt. 










^{2}H 
X_{aa} 

 81.3 





X_{bb} 

253.5 





X_{cc} 
 
172.2 





X_{ab} 

85.8 













RSD 

1.1 (0.9 %) 













X_{xx} 
 
102.0 





X_{yy} 
 
172.2 





X_{zz} 

274.2 





ETA 

0.256 





Ø_{z,a} 

103.57 





Ø_{a,OD} 

102.82 





Ø_{z,OD} 

0.75 















































Table 2. HOF Molecular
structure parameters, r_{e} [1] (Å and
degrees). 




HO 
0.9657(16)
_{} 
OF 
1.4350(31) 
HOF 
97.54(50) 



























[1] L.Halonen and T.K.Ha,
J.Chem.Phys. 89,4885(1988). 






















HOCl 
HOBr 
HOI 























Table of Contents 





Molecules/Deuterium 






























HOF.html 






Last
Modified 6 Dec 2012 









