




















H_{2}Se 


































Deuterium 



Nuclear
Quadrupole Coupling Constants 



in
Hydrogen Selenide 

































Calculation was made here of the
deuterium nqcc tensor in hydrogen selenide on the equilibrium molecular
structure
of Oka and Morino [1]. These are compared with the experimental
nqcc's in Tables 1 and 2. 












In Tables 1 and 2, 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 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 HD^{80}Se_{ }(kHz). Calculation was made on
the r_{e} structure [1]. 













Calc. 

Expt [2] 










^{2}H 
X_{aa} 

122.4 





X_{bb} 

 50.7 





X_{cc} 

 71.8 





_{}X_{ab} 

4.7 













RSD 

1.1 (0.9 %) 













X_{xx} 

 50.8 





X_{yy} 

 71.8 





X_{zz} 

122.6 





ETA 

0.171 





Ø_{z,a} 

1.55 





Ø_{a,SeD} 

2.38 





Ø_{z,SeD} 

0.83 











































Table 2. Deuterium nqcc's
in D_{2}Se_{ }(kHz). Calculation was made on
the r_{e} structure [1]. 













Calc. 

Expt. 










^{2}H 
X_{aa} 

39.77 





X_{bb} 

31.98 





X_{cc} 

 71.76 





X_{ab}_{} 

86.59 













RSD 

1.1 (0.9 %) 













X_{xx} 

 50.8 





X_{yy} 

 71.8 





X_{zz} 

122.6 





ETA 

0.171 





Ø_{z,a} 

43.71 





Ø_{a,SeD} 

44.54 





Ø_{z,SeD} 

0.83 


































Structure parameters, r_{e}
[1] 
HSe = 1.4605(30) Å 






HSeH = 90.92(12)^{o} 






















[1] T.Oka and Y.Morino,
J.Mol.Spectrosc. 8,300(1962). 


[2] S.Chandra and A.Dymanus,
Chem.Phys.Lett. 13,105(1972). 






















H_{2}O 
H_{2}S 

^{} 






















Table of Contents 





Molecules/Deuterium 






























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