NO+







 









Nitrogen


Nuclear Quadrupole Coupling Constants


in Nitric Oxide Cation


 








 

 
 





 








   







Table 1. Nitrogen nqcc's in NO+ (MHz).
 




Calc.
Expt. [1]
   





14N Xezz - 6.778 - 6.76(10)
 


 







 
Table 2.  Calculated 17O nqcc in NO+ (MHz).
 
Model eQq
B1B95/6-311++G(3df,3p)
B1LYP/6-311++G(3df,3p) 5.744
B3LYP/6-311++G(3df,3p) 5.741
MP4(SDQ)/6-311++G(3df,3p)
 
 
 

Bond length, re = 1.06322 Å [2].
 

 








[1] W.C.Bowman, E.Herbst, and F.C.DeLucia, J.Chem.Phys. 77,4261(1982).
[2] K.P.Huber and G.Herzberg, Molecular Spectra and Molecular Structure IV Constants of Diatomic Molecules, VanNostrand Reinhold, New York, 1979.
 

 








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Molecules/Nitrogen
Molecules/Oxygen
 

 













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Last Modified 27 Sept 2004