I2
		Iodine
	Nuclear Quadrupole Coupling Constants
		in the Iodine Molecule
	Table 1.  127I nqcc's in I2 (MHz).  Calculation  was made on re [1] structure.  Calc = B1LYP/6-311G(df,p).     Calc. Expt. [1,2]     127I eQq - 2488.6 - 2451.02(62)  [1]   - 2452.5837(16)  [2]
	Bond Length, re = 2.66614 Å [1]
	[1] V.Špirko and J.Blabla, J.Mol.Spectrosc. 129,59(1988).
	[2] A.Yokozeki and J.S.Muenter, J.Chem.Phys. 72,3796(1980).
	"Rotation dependence of electric quadrupole hyperfine interaction in the ground state of molecular iodine by high-resolution laser spectroscopy," F.-L.Hong, J.Ye, L.S.Ma, S.Picard, C.Bordé, and J.L.Hall  J.Opt.Soc.Am. B 18,379(2001): eQq"(J)= -2452.556(2) - 0.000164(5)J(J+1) - 0.000000005(2)J2(J+1)2 MHz.
	Cl2		Br2
	Table of Contents
	Molecules/Iodine
						I2.html
						Last Modified 9 Dec 2008