LiNH2




 





 





 





 









Lithium and Nitrogen



Nuclear Quadrupole Coupling Constants


in Lithium Amide



 








 








 








Calculation was made here of the lithium and nitrogen nqcc tensors in LiNH2 on the ro structure of Grotjahn et al. [1].  These calculated nqcc's are given in Table 1, along with the experimental Xaa for 7Li.  Structure parameters are given in Table 2.  Calculated and experimental [1] centrifugal distortion constants are compared in Table 3.


 








In Table 1, the subscripts a,b,c refer to the principal axes of the inertia tensor.


RSD is the calibration residual standard deviation for the model for calculation of the nqcc's.

 








 








   







Table 1.  Lithium and Nitrogen nqcc's in LiNH2 (MHz).  Calculation was made on the ro structure.
   










  Calc.
Expt. [2]

   







7Li Xaa
0.4054

0.494(47)



Xbb -
0.3095





Xcc -
0.0959




 







RSD
0.0030 (1.4 %)




 






14N Xaa -
0.287





Xbb
3.129





Xcc -
2.842




 








RSD

0.030 (1.3 %)




 








 








 








 







 



Table 2.  LiNH2 Molecular structure parameters, planar, ro [1] (Å and degrees). 
 

LiN
1.736(3)
NH
1.022(3)
HNH
106.9(1)






 








 














Table 3.  LiNH2 Quartic Centrifugal Distortion Constants (MHz)









Calc *
Calc **
   Expt [1]








D_J
0.141
0.137
0.149451(69)


D_JK
12.6
12.7
12.9834(29)


D_K
39.4
40.3
  ---


d_1
-0.0114
-0.0107
- 0.015485(74)


d_2
-0.00518
-0.00492
- 0.007830(42)








* B3LYP/cc-pVTZ     ** MP2/cc-pVTZ




 









 









[1] D.B.Grotjahn, P.M.Sheridan, I.Al Jihad, and L.M.Ziurys, J.Am.Chem.Soc. 123,5489(2001).


[2] M.A.Burton, B.Russ, P.M.Sheridan, and L.M.Ziurys, Abstract WJ07, 74th International Symposium on Molecular Spectroscopy, Champaign-Urbana, Ill 2019.


 








 








Table of Contents




Molecules/Lithium




Molecules/Nitrogen





 








 













LiNH2.html






Last Modified 8 Sept 2019