HCNO
		Nitrogen and Deuterium
	Nuclear Quadrupole Coupling Constants
		in Fulminic Acid
	Calculation of the 2H, 14N, and 17O eQq's in HCNO was made on a substitution structure derived by Bodenseh and Winnewisser [1], and on a CCSD(T)/cc-pV6Z optimized structure derived by Mladenović and Lewerenz [2].  Calculated and experimental [1,3] eQq are compared in Table 1.  Structure parameters are compared in Table 2.
	Table 1. Nitrogen and Deuterium eQq in HCNO (MHz).  Calculation was made on thr rs and ropt = CCSD(T)/cc-pV6Z structures. Calc rs Calc ropt Expt [1,3]     14N eQq 0.319 0.311 0.245(5)  [3]     2H eQq 0.2681 0.2184 0.190(25)  [3]   17O eQq - 12.889 * - 13.116 * - 12.31(12)  [1] - 12.938 ** - 13.179 **
	* B1LYP/6-311++G(3df,3p) method.  ** MP4(SDQ)/6-311++G(3df,3pd) method.
	Table 2.  HCNO Molecular structure parameters (Å).  ropt = CCSD(T)/cc-pV6Z    rs [1] ropt [2] HC 1.0267(3) 1.0606 CN 1.1679(4) 1.1607 NO 1.1995(3) 1.2042
	[1] H.K.Bodenseh and M.Winnewisser, Z.Naturforsch. 24a,1973(1969); M.Winnewisser and H.K.Bodenseh, Z.Naturforsch. 22a,1724(1967); J.K.G.Watson, A.Royburg, and W.Ulrich, J.Mol.Spectrosc. 196,102(1999).
	[2] M.Mladenović and M.Lewerenz, Chem.Phys. 343,129(2008).
	[3] W.Hüttner, H.K.Bodenseh, P.Nowicki, and K.Morgenstern, J.Mol.Spectrosc. 71,246(1978).
	M.Mladenović, M.Elhiyani, and M.Lewerenz, J.Chem.Phys. 131,034302(2009).
	HCNH+		NCCNO
	Table of Contents
	Molecules/Nitrogen
	Molecules/Deuterium
						HCNO.html
						Last Modified 10 March 2014