AlH







 









Aluminum


Nuclear Quadrupole Coupling Constants


in Aluminum Hydride


 








 


 





  








   







Table 1. Aluminum nqcc's in AlH (MHz).
 
HF/aug-cc-pCVDZ/aug-cc-pVDZ model.
   










Calc.
Expt. [1]
   







27Al eQqo - 47.22 - 48.59(70)
 


 







An extensive ab initio molecular orbital study of this molecule was undertaken by Gee and Wasylishen [2].  They suggest for Al a nqcc of -49(4) MHz.
 
Calculated nqcc's for various combinations of  polarization functions on the hydrogen atom for the HF/TZV(2d) model are shown in Table 2.
 
   







Table 2. Aluminum nqcc's in AlH (MHz).  HF/Basis
   







Basis
Calc.
Expt. [1]
   







TZV(2d,3pd) - 46.54 - 48.59(70)
TZV(2d,3p) - 46.44
TZV(2d,2pd) - 46.40
TZV(2d,2p) - 46.28
TZV(2d,pd) - 46.40
TZV(2d,p) - 46.30
TZV(2d) - 45.91
 
 
 
Bond Length, re = 1.6453622 Å [3].
 

 








[1] D.T.Halfen and L.M.Ziurys, Astrophys.J. 607,L63-66(2004).
[2] M.Gee and R.E.Wasylishen, J.Mol.Spectrosc. 207,153(2001).
[3] J.B.White, M.Dulich, and P.F.Bernath, J.Chem.Phys. 99,8371(1993).
 
 

AlCN AlNC AlF
AlCl AlBr

 








 








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Last Modified 14 Jan 2005