AlBr







 









Aluminum and Bromine


Nuclear Quadrupole Coupling Constants


in Aluminum Monobromide


 








 


 





  








   







Table 1. Aluminum and Bromine nqcc's in AlBr (MHz).
   










Calc.
Expt.
   







27Al eQqo - 27.97 * - 28.0059(34) [1]

 

-
28.20 ** -
29.90(50) [2]

 






79Br eQqo
76.84
78.7064(14) [1]






78.78(20) [2]

 






81Br eQqo
64.20
65.7476(15) [1]

 







 








* HF/TZV(2d) model.
 
** HF/aug-cc-pCVDZ/aug-cc-pVDZ model.
   








The difference between calculated and experimental 79Br nqcc's is 1.87 MHz (2.4 %).   For 81Br, the difference is 1.55 MHz (2.4 %).

 








 








Bond Length, re = 2.294833 ┼ [3]


 








 








[1] K.Walker and M.C.L.Gerry, J.Mol. Spectrosc. 193,224(1999).

[2] J.Hoeft, T.T÷rring, and E.Tiemann, Z.Naturforsch. 28a,1066(1973).

[3] F.J.Lovas and E.Tiemann, J.Phys.Chem.Ref.Data 3,609(1974).

 








F.C.Wyse and W.Gordy, J.Chem.Phys. 56,2130(1972):  re = 2.29480(3) ┼.

 









 








AlF AlCl AlH GaBr

AlNC AlCN BBr



 








 








Table of Contents




Molecules/Aluminum




Molecules/Bromine




 








 













AlBr.html






Last Modified 10 Dec 2004