HCnN, n = 5,7,9
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Cyanopolyynes
	Table 1. 14N nqcc's in HC5N, HC7N, HC9N (MHz).   Calc. Expt / Ref     HC5N Xzz - 4.348 - 4.242(30)  [1]   HC7N Xzz - 4.343 - 4.29(16)  [2]   HC9N Xzz - 4.345 - 4.84(21)  [2]
	Table 2.  CN Bond lengths ... CN (Å) HC5N 1.161 rs [1] HC7N 1.1611 ro [2] HC9N 1.161 ro [2]
	[1] G.Winnewisser, R.A.Creswell, and M.Winnewisser, Z.Naturforsch. 33a,1169(1978).
	[2] M.C.McCarthy, E.S.Levine, A.J.Apponi, and P.Thaddeus, J.Mol. Spectrosc. 203,75(2000).
	L.Bizzocchi, C.DelgiEsposti, and P.Botschwina, J.Mol.Spectrosc. 225,145(2004).  ro, rs, rm(1), and re, molecular structures for HC5N.  On these structures, the nqcc's calculated here are respectively -4.350, -4.353, -4.348, and -4.333 MHz.
	P.Botschwina, Ä.Heyl, M.Oswald, T.Hirano, Spectrochim.Acta A 53,1079(1997):  HC5N, equilibrium structure derived by CCSD(T)/cc-pVTZ optimization with empirical corrections, on which the nqcc calculated here is -4.342 MHz.
	A.J.Alexander, H.W.Kroto, and D.R.M.Watson, J.Mol.Spectrosc. 62,175(1976):  HC5N, complete rs structure, on which calculated nqcc -4.354 MHz.
	P.Botschwina, M.Horn, K.Markey, and R.Oswald, Mol.Phys. 92,381(1997):  HC7N, equilibrium structure derived by CCSD(T)/cc-pVTZ optimization with empirical corrections, on which the nqcc calculated here is -4.335 MHz.
	HCN		HCCCN
	Table of Contents
	Molecules/Nitrogen
						HCnN.html
						Last Modified 5 Nov 2007