HONO2
	Deuterium and Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Nitric Acid
	Deuterium and nitrogen nqcc's in normal and isotopic nitric acid have been reported by Ott et al. [1], Fliege et al. [2], and Albinus et al. [3].  Molecular structures were determined by Cox and Riveros [4], Cox et al. [5], Ghosh et al. [6], and Gutle et al. [7].
	Calculation was made here of the deuterium and nitrogen nqcc's on the equilibrium structure of Gutle et al.  These are compared with the experimental nqcc's in Tables 1 - 7.  Equilibrium structure parameters are given in Table 8.
	In Tables 1 - 7, subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the plane of the molecule.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation of the model for calculation of the nqcc's:  B3LYP/6-31G(df,3p) for deuterium, and B3PW91/6-311+G(df,pd) for nitrogen.
	Table 1.  Deuterium nqcc's in DONO2 (kHz).  Calculation was made on the re structure [7].     Calc. Expt. [1]     2H Xaa   37.5   35.0(16) Xbb 118.8 113.6 * Xcc - 156.3 - 148.6 * |Xab| 179.4     RMS 5.6 (5.6 %) RSD 1.1 (0.9 %)   Xxx - 105.8 Xyy - 156.3 Xzz 262.1 ETA 0.193 Øz,a 128.61 Øa,OD 127.35 Øz,OD     1.26
	* Calculated here from Xaa (= - Xbb - Xcc) and Xbb - Xcc = 262.2(60) kHz [1].
	Table 2.  Deuterium nqcc's in DO15NO2 (kHz).  Calculation was made on the re structure [7].     Calc. Expt. [2]     2H Xaa   37.2   31.1(24) Xbb 119.2 118.5(29) Xcc - 156.3 - 149.6(29) |Xab| 179.3     RMS 5.2 (5.3 %) RSD 1.1 (0.9 %)
	Table 3.  14N nqcc's in DONO2 (MHz).  Calculation was made on the re structure [7].     Calc. Expt. [1] Expt. [3]     Xaa 0.702 0.7266(36) 0.7311(56) Xbb - 0.595 - 0.64885 * - 0.6534(81) Xcc - 0.107 - 0.07775 * - 0.0777(81) |Xab| 0.873   RMS 0.038 (7.8 %) 0.041 (8.4 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)
	* Calculated here from Xaa (= - Xbb - Xcc) and Xbb - Xcc = - 0.5711(62) MHz [1].
	Table 4.  14N nqcc's in HONO2 (MHz).  Calculation was made on the  re structure [7].     Calc. Expt. [1] Expt. [3]     Xaa 0.914 0.9450(51) 0.929(6) Xbb - 0.807 - 0.86775 * - 0.859(8) Xcc - 0.107 - 0.07725 * - 0.070(8) |Xab| 0.665   RMS 0.043 (6.8 %) 0.038 (6.1 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xxx - 1.034 Xyy - 0.107 Xzz 1.141 ETA - 0.812 Øz,a 18.85 Øa,N-O 17.29 Øz,N-O   1.56
	* Calculated here from Xaa (= - Xbb - Xcc) and Xbb - Xcc = - 0.7905(89) MHz [1].
	Table 5.  14N nqcc's in H18ONO2 (MHz).  Calculation was made on the re structure [7].     Calc. Expt. [1]     14N Xaa 1.085 1.0820(54) Xbb - 0.978 - 1.0045 * Xcc - 0.107 - 0.0775 * |Xab| 0.345     RMS 0.023 (3.2 %) RSD 0.030 (1.3 %)
	* Calculated here from Xaa (= - Xbb - Xcc) and Xbb - Xcc = - 0.927(11) MHz [1].
	Table 6.  14N nqcc's in syn-HONO18O (MHz).  Calculation was made on the re structure [7].  (syn refers to 18O on the same side of the molecule as H.)     Calc. Expt. [1]     14N Xaa 0.746 0.8002(55) Xbb - 0.639 - 0.7121 * Xcc - 0.107 - 0.0881 * |Xab| 0.838     RMS 0.053 (10.0 %) RSD 0.030 (1.3 %)
	* Calculated here from Xaa (= - Xbb - Xcc) and Xbb - Xcc = - 0.6240(91) MHz [1].
	Table 7.  14N nqcc's in anti-HONO18O (MHz).  Calculation was made on the re structure [7].  (anti refers to 18O on the opposite side of the molecule as H.)     Calc. Expt.     14N Xaa 0.154 Xbb - 0.047 Xcc - 0.107 |Xab| 1.083   RSD 0.030 (1.3 %)
	Table 8.  Molecular structure parameters, semi-experimental re [7] (Å and degrees). HO 0.9683 O-N 1.3968 N=Osyn 1.2085 N=Oanti 1.1944 HON 102.22 OsynNO 115.80 OantiNO 114.15
	[1] M.E.Ott, M.B.Craddock, and K.R.Leopold, J.Mol.Spectrosc. 229,286(2005).
	[2] E.Fliege, H.Dreizler, S.Gerber, H.Huber, J.Mol.Spectrosc. 137,24(1989); E.Fliege and H.Dreizler, Z.Naturforsch. 39a,630(1984).
	[3] L.Albinus, J.Spieckermann, and D.H.Sutter, J.Mol.Spectrosc. 133,128(1989).
	[4] A.P.Cox and J.M.Riveros, J.Chem.Phys. 42,3106(1965)
	[5] A.P.Cox, M.C.Ellis, C.J.Attfield, and A.C.Ferris, J.Mol.Struct. 320,91(1994)
	[6] P.N.Ghosh, C.E.Blom, and A.Bauder, J.Mol. Spectrosc. 89,159(1981)
	[7] C.Gutle, J.Demaison, and H.D.Rudolph, J.Mol.Spectrosc. 254,99(2009)
	D.J.Millen and J.R.Morton, J.Chem.Soc. 1523(1960).
	ClNO3		CH3NO3		HCOOD		CH2NOH
	Table of Contents
	Molecules/Deuterium
	Molecules/Nitrogen
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						Last Modified 2 Feb 2009