LiNH2
		Lithium and Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Lithium Amide
	Calculation was made here of the lithium and nitrogen nqcc tensors in LiNH2 on the ro structure of Grotjahn et al. [1].  These calculated nqcc's are given in Table 1, along with the experimental Xaa for 7Li.  Structure parameters are given in Table 2.  Calculated and experimental [1] centrifugal distortion constants are compared in Table 3.
	In Table 1, the subscripts a,b,c refer to the principal axes of the inertia tensor.
	RSD is the calibration residual standard deviation for the model for calculation of the nqcc's.
	Table 1.  Lithium and Nitrogen nqcc's in LiNH2 (MHz).  Calculation was made on the ro structure.       Calc. Expt. [2]     7Li Xaa 0.4054 0.494(47) Xbb - 0.3095 Xcc - 0.0959   RSD 0.0030 (1.4 %)   14N Xaa - 0.287 Xbb 3.129 Xcc - 2.842   RSD 0.030 (1.3 %)
	Table 2.  LiNH2 Molecular structure parameters, planar, ro [1] (Å and degrees).    LiN 1.736(3) NH 1.022(3) HNH 106.9(1)
	Table 3.  LiNH2 Quartic Centrifugal Distortion Constants (MHz) Calc * Calc **    Expt [1] D_J 0.141 0.137 0.149451(69) D_JK 12.6 12.7 12.9834(29) D_K 39.4 40.3   --- d_1 -0.0114 -0.0107 - 0.015485(74) d_2 -0.00518 -0.00492 - 0.007830(42) * B3LYP/cc-pVTZ     ** MP2/cc-pVTZ
	[1] D.B.Grotjahn, P.M.Sheridan, I.Al Jihad, and L.M.Ziurys, J.Am.Chem.Soc. 123,5489(2001).
	[2] M.A.Burton, B.Russ, P.M.Sheridan, and L.M.Ziurys, Abstract WJ07, 74th International Symposium on Molecular Spectroscopy, Champaign-Urbana, Ill 2019.
	Table of Contents
	Molecules/Lithium
	Molecules/Nitrogen
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						Last Modified 8 Sept 2019