H2C=O			PDF
		Deuterium and Oxygen
	Nuclear Quadrupole Coupling Constants
		in Formaldehyde
	Deuterium [1,3] and 17O [2,4,5] nqcc's have been measured in formaldehyde by Tucker and Tomasevich [1], Müller and Lewen [2], Flygare [3], Cornet, Landsberg, and Winnewisser [4], and Flygare and Lowe [5].  Equilibrium molecular structures were reported by Carter and Handy [6] and Yamada, Nakagawa, Kutchitsu, and Morino [7].
	Calculation was made here of the deuterium and oxygen nqcc's on the equilibrium structure of Yamada et al.  These calculated nqcc's are compared with the experimental values in Tables 1 - 3.  Structure parameters [6,7] are compared in Table 4.
	In Table 1, the subscripts a,b,c refer to the principal axes of the inertia tensor, the subscripts x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1.  Deuterium nqcc's in D2C=O (kHz).  Calculation was made on the equilibrium structure of Yamada et al. [6].     Calc. Expt. [1]     2H Xaa - 13.9 - 12.53(10) Xbb    97.1    97.23(10) Xcc - 83.2 - 84.70(10) Xbc ± 113.7 ± 107(2)   RMS 1.2 (1.8 %) RSD 1.1 (0.9 %)   Xxx - 84.9 Xyy - 83.2 Xzz 168.1 ETA - 0.010 Øz,b 58.00 Øb,CD 58.38 Øz,CD   0.38
	Table 2.  17O nqcc's in H2C=O (MHz).  Calculation was made on the equilibrium structure of Yamada et al. [6].   Calc. = B1LYP/6-311++G(3df,3p).   Calc. Expt. [1] Expt. [2]     Xaa - 1.937 - 1.900(118) - 1.903(16) Xbb 12.408 12.35(52) 12.381(10) Xcc - 10.470 - 10.45(48) - 10.478 (10)   RMS 0.041 (0.50 %) 0.026 (0.31 %) RSD 0.041 (1.4 %) 0.041 (1.4 %)
	Table 3.  17O nqcc's in H2C=O (MHz).  Calculation was made on the equilibrium structure of Yamada et al. [6].   Calc. = MP4(SDQ)/6-311++G(3df,3pd).   Calc. Expt. [1] Expt. [2]     Xaa - 1.893 - 1.900(118) - 1.903(16) Xbb 12.325 12.35(52) 12.381(10) Xcc - 10.431 - 10.45(48) - 10.478 (10)   RMS 0.018 (0.22 %) 0.043 (0.52 %) RSD 0.022 (0.77 %) 0.022 (0.77 %)
	Table 4.  Molecular structure parameters (Å and degrees). re [6] re [7] CH 1.1003(5) 1.099(9) CO 1.2031 1.203 HCO 121.62 121.75
	[1] K.D.Tucker and G.R.Tomasevich,  J.Mol.Spectrosc. 48,475(1973).
	[2] H.S.P.Müller and F.Lewen, J.Mol.Spectrosc. 331,28(2017).
	[3] W.H.Flygare, J.Chem.Phys. 41,206(1964).
	[4] R.Cornet, B.M.Landsberg, and G.Winnewisser, J.Mol.Spectrosc. 82,253(1980).
	[5] W.H.Flygare and J.T.Lowe, J.Chem.Phys. 43,3645(1965).
	[6] S.Carter and N.C.Handy, J.Mol.Spectrosc. 179,65(1996).
	[7] K.Yamada, T.Nakagawa, K.Kuchitsu, and Y.Morino, J.Mol.Spectrosc. 38,70(1971).
	"The accurate determination of molecular equilibrium structures" K.L.Bak, J.Gauss, P.Jørgensen, J.Olsen, T.Helgator, and J.F.Stanton, J.Mol.Spectrosc. 114,6548(2001).   re(HC) = 1.1007 Å,  re(CO) = 1.2047,  re(HCH) = 116.74o.
	"The Ground State Rotational Spectra of HDCO and D2CO"  R.Bocquet, J.Demaison, J.Cosléou, A.Frriedrich, L.Margulès, S.Macholl, H.Mäder, M.M.Beaky, and G.Winnewiser, J.Mol.Spectrosc. 195,345(1999).
	H2CS		H2CCO		D2O		H2S
	(CH3)2CO		BH3CO		HNCO		CO
	OCS		OCSe		CO2
	Table of Contents
	Molecules/Deuterium
	Molecules/Oxygen
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						Last Modified 9 Oct 2006