HNCSe





 








Nitrogen


Nuclear Quadrupole Coupling Constants


in Isoselenocyanic Acid


 







 
 
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 y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the molecular symmetry plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
 
 
   







Table 1. Nitrogen nqcc's in HNCSe (MHz).  Calculation was made on the substitution molecular structure [1].
   










Calc.
Expt.
   






14N Xaa 1.201
Xbb - 0.649
Xcc - 0.552
|Xab| 1.036
 
RSD 0.030 (1.3 %)
 
Xxx - 1.113
Xyy - 0.552
Xzz 1.665
ETA - 0.337
Øz,a 24.1
Øa,NH 35.8
Øz,NH 11.7
 
 
 
Table 2.  Molecular structure parameters, rs [1] (Å and degrees).
HN 0.99(1)
NC 1.192(3)
CSe 1.719(2)
HNC 140(1)
NCSe 175(1)
 
 
[1] Landolt-Börnstein, Numerical Data and Functional Relationships in Science and Technology, Vol.15, p165 (Springer-Verlag, Berlin).
J.Vogt and M.Winnewisser, Ber.Bunsenges.Phys.Chem. 88,44(1984).
B.M.Landsberg, Chem.Phys.Lett. 60,265(1979).

 








 








HNCO HNCS ClNCO HNSO
 

 








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Molecules/Nitrogen
 

 













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Last Modified 12 Feb 2005