AlCCH
		Aluminum and Deuterium
	Nuclear Quadrupole Coupling Constants
		in Aluminum Acetylene
	Table 1. Aluminum and Deuterium nqcc's in AlCCH (MHz).  Calculation was made on ro, rm(1), and reSE structures.     Calc/ro Calc/rm(1) Calc/reSE Expt. [1,2]     27Al eQq - 42.58 * - 41.38 * - 42.69 * - 42.3917(65) [1]   - 42.393(28)  [2]   2H eQq 0.217 ** 0.212 ** 0.210 ** 0.207(28)  [2]
	* HF/TZV(2d) model.
	** B3LYP/6-31G(df,3p) model.
	Table 2.  Molecular Structure, ro [2], and rm(1) [2], and reSE [3] (Å).   ro    rm(1)   reSE AlC 1.963(5) 1.986(1) 1.957 CC 1.210(7) 1.2061(6) 1.222 CH 1.060(3) 1.0634(3) 1.065
	[1] C.Cabezas, S.Mata, A.M.Daly, A.Martín, J.L.Alonso, and J.Cernicharo, J.Mol.Spectrosc. 278,31(2012).
	[2] M.Sun, D.T.Halfen, J.Min, D.J.Clouthier, and L.M.Ziurys, Chem.Phys.Lett. 553,11(2012).
	[3] L.A.Mück, S.Thorwirth, and J.Gauss, J.Mol.Spectrosc. 311,49(2015).
	AlCN		AlNC		X-CC-D
	Table of Contents
	Molecules/Aluminum
	Molecules/Deuterium
						AlCCH.html
						Last Modified 31 Dec 2014