AlC2






















 







Aluminum


Nuclear Quadrupole Coupling Constants


in Aluminum Dicarbide Radical



 








 


 





  








   








Table 1. 27Al nqcc's in AlC2 radical (MHz).  Calculation was made on the ro structure [1].
   










Calc (1):  HF/TZV(2d) model.



Calc (2):  HF/aug-cc-pCVDZ/aug-cc-pVDZ model.

 









Calc (1)

Calc (2)
Expt. [1]
   








Xaa - 33.03
- 33.65 - 32.74(60)

Xbb
18.00
18.73



Xcc
15.03
14.93



 








 








 








Molecular Structure, ro [1] Al-C = 1.924





C-Al-C = 38.2o

 








 








[1] D.T.Halfen and L.M.Ziurys, PCCP 20,11047(2018).

 








 








AlH AlF AlCl AlBr

 








 








Table of Contents




Molecules/Aluminum




 








 













AlC2.html






Last Modified 16 March 2018