LiBH4
		Boron and Lithium
	Nuclear Quadrupole Coupling Constants
		in Lithium Tetrahydroborate
	Table 1. Boron and Lithium nqcc's in LiBH4.   Calculation was made on the rs/ro structures of Kawashima and Hirota given below and designated here as A, B, and C.   Calc. Expt.   11B Xzz/MHz A - 1.121 B - 0.958 C - 0.793   10B Xzz/MHz A - 2.325 B - 1.988 C - 1.644    7Li Xzz/kHz A   63.9 B   65.5 C   66.8
	Molecular Structure
	rs(LiB) = 1.93938 Å, which when combined with assumed values for the angle HbBHt leads to ro distances for BHb and BHt.  Kawashima and Hirota [1,2] derived in this manner the following BH4 structures:
	A)   HbBHt = 112.0o, BHb = 1.282 Å, and BHt = 1.186 Å.
	B)   HbBHt = 113.0o, BHb = 1.257 Å, and BHt = 1.218 Å.
	C)   HbBHt = 114.0o, BHb = 1.232 Å, and BHt = 1.250 Å.
	[1] Y.Kawashima and E.Hirota, J.Chem.Phys. 96,2460(1992).
	[2] Y.Kawashima and E.Hirota, J.Chem.Phys. 102,6961(1995).
	LiH		LiF		LiCl
	LiNC		Li2		LiBr
	NaBH4		KBH4		LiOH
	Table of Contents
	Molecules/Boron
	Molecules/Lithium
						LiBH4.html
						Last Modified 28 Oct 2008