Li2







 









Lithium


Nuclear Quadrupole Coupling Constants


in Lithium Molecule


 








 


 




As the "adjacent" atom is Li for which "aug" is not defined, calculation of the nqcc was made with the mPW1PW91/ cc-pVQZ (EMSL) model with eQeff/h = -7.374(30) MHz/a.u.  The RSD for this model is 0.0040 MHz.

  








   







Table 1. Lithium nqcc's in Li2 (MHz).
   










Calc.
Expt. [1]
   







7Li eQqo
0.0348
0.060
 


 







 

Bond Length, re = 2.6729 Å [2]

 








 








[1] R.A.Logan, R.E.Cote, W.Klemperer, Phys.Rev. 86,280(1952).
[2] K.P.Huber and G.Herzberg, Molecular Spectra and Molecular Structure (Van Nostrand Reinhold, New York, 1979) Vol. 4.
 
 
LiH LiF LiCl LiBr
LiNC LiOH LiBH4

 








 








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Molecules/Lithium




 








 













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Last Modified 6 Dec 2004