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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	Molecules/Aluminum
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						Last Modified 14 Jan 2005