AlCl
		Aluminum and Chlorine
	Nuclear Quadrupole Coupling Constants
		in Aluminum Monochloride
	Table 1. Aluminum and Chlorine nqcc's in AlCl (MHz).     Calc. Expt.     27Al eQqo - 30.29 * - 30.4081(27) [1]   - 30.13 ** - 29.8(50) [2] - 29.2(20) [3]   35Cl eQqo - 8.02 - 8.8290(35) [1] - 8.6(10) [2] - 8.8(15) [3]   37Cl eQqo - 6.32 - 6.9586(36) [1]
	* HF/TZV(2d) model.
	** HF/aug-cc-pCVDZ/aug-cc-pVDZ model.
	The difference between calculated and experimental 35Cl nqcc's is 0.81 MHz (9.2 %).  For 37Cl, it is 0.64 MHz (9.2 %).
	Bond Length, re = 2.130136 Å [4]
	[1] K.D.Hensel, C.Styger, W.Jäger, A.J.Merer, and M.C.L.Gerry, J.Chem.Phys. 99,3320(1993).
	[2] J.Hoeft, T.Törring, and E.Tiemann, Z.Naturforsch. 28a,1066(1973).
	[3] D.R.Lide, Jr. J.Chem.Phys. 42,1013(1965).
	[4] 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 = 2.13011(4) Å.
	AlF		AlBr		AlH		GaCl
	AlNC		AlCN		BCl
	Table of Contents
	Molecules/Aluminum
	Molecules/Chlorine
						AlCl.html
						Last Modified 10 Dec 2004