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ClONO2 |
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Chlorine and Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in Chlorine Nitrate |
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Calculation of the Cl and N nqcc's in
chlorine nitrate was made on the ed + mw structure of Casper et al.
[1]. These are shown in Tables 1 and 2 along with the
experimental Cl nqcc's of Butler et al. [2]. |
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In Tables 1 and 2, RMS is the root mean square
difference between calculated and experimental nqcc's (percentage of
average experimental nqcc). RSD is the residual stand deviation
of calibration of the model for calculation of
the nqcc's. |
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Table 1. Nitrogen and Chlorine nqcc's in 35ClONO2 (MHz). Calculation was made on the ed + mw structure of Casper et al. [3]. |
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Calc. |
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Expt. * |
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14N |
Xaa |
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0.301 |
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Xbb |
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0.276 |
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Xcc |
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0.025 |
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|Xab| |
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0.819 |
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RSD |
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0.030 (1.3 %) |
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35Cl |
Xaa |
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85.84 |
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83.938(40) |
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Xbb |
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20.81 |
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19.709(33) |
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Xcc |
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65.03 |
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64.229(33) |
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|Xab| |
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74.41 |
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74.216(48) |
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RMS |
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1.35 (2.4 %) |
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RSD |
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0.49 (1.1 %) |
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* Derived here from the experimental 3Xaa/2 = -125.907(61), (Xbb - Xcc)/4 = -11.131(13), and |Xab| = 74.216(48) MHz [2] using Kisiel's QDIAG.f. |
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Table 2. Nitrogen and Chlorine nqcc's in 37ClONO2 (MHz). Calculation was made on the ed + mw structure of Casper et al. [3]. |
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Calc. |
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Expt. * |
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14N |
Xaa |
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0.300 |
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Xbb |
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0.275 |
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Xcc |
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0.025 |
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|Xab| |
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0.819 |
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RSD |
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0.030 (1.3 %) |
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37Cl |
Xaa |
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67.73 |
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66.079(62) |
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Xbb |
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16.48 |
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15.640(42) |
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Xcc |
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51.25 |
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50.440(42) |
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|Xab| |
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58.58 |
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58.544(80) |
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RMS |
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1.17 (2.6 %) |
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RSD |
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0.44 (1.1 %) |
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* Derived here from the experimental 3Xaa/2 = -99.119(94), (Xbb - Xcc)/4 = -8.700(14), and |Xab| = 58.544(80) MHz [2] using Kisiel's QDIAG.f. |
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| Table 3. Chlorine Nitrate. Structure parameters, ed + mw [1] (Å and degrees). |
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ClO |
1.665 |
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ON |
1.496 |
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NOc |
1.194 |
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NOt |
1.194 |
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ClON |
113.0 |
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ONOc |
118.6 |
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ONOt |
132.6 |
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[1] B.Casper, P.Lambotte, R.Minkwitz, and
H.Oberhammer, J.Phys.Chem. 97,9992(1993). |
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[2] R.A.H.Butler, D.T.Petkie, P.Helminger, F.C.DeLucia, and Z.Kisiel, J.Mol.Spectrosc. 243,1(2007). |
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H.S.P.Müller, P.Helminger, and
S.D.Young, J.Mol.Spectrosc. 181,363(1997). For 35Cl, (Xaa, Xbb, Xcc, |Xab|) = (-83.880(94), 19.769(102), 64.111(131), 74.191(87) MHz). |
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R.D.Suenram and D.R.Johnson, J.Mol.Spectrosc.
65,239(1977). |
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HNO3 |
CH3NO3 |
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Table of Contents |
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Molecules/Chlorine |
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Molecules/Nitrogen |
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ClNO3.html |
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Last
Modified 24 Dec 2008 |
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