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FClO2 |
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PDF |
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Chlorine |
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Nuclear
Quadrupole Coupling Constants |
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in Chloryl Fluoride |
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Chlorine diagonal nqcc's in chloryl
fluoride
were first determined by Parent and Gerry [1]. The full nqcc
tensor was later determined by Müller [2]. Zero-point average
and
approximate equilibrium structures were derived by Robiette, Parent,
and Gerry [3]. Calculation of the chlorine nqcc's was made on
these structures. Calculated and experimental nqcc's are compared
in Tables 1 and 2. Structure parameters are given in Table 3. |
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In Table 1, 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 for the B1LYP/TZV(3df,2p) model
for calculation of the chlorine nqcc's. |
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Subscripts a,b,c refer to the
principal axes of the inertia tensor; x,y,z to the principal axes
of the nqcc tensor. The nqcc y-axis is chosen coincident with the
inertia b-axis, these are perpendicular to the molecular symmetry plane.
Ø (degrees) is the angle between its subscripted
parameters. ETA = (Xxx - Xyy)/Xzz. |
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Table 1. 35Cl
nqcc's in FClO2 (MHz). Calculation was made on the zero-point average (rz) and equilibrium (re) molecular structures of Robiette et al. [3]. |
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Calc. re
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Calc. rz |
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Expt. [2] |
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Xaa |
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35.12 |
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34.70 |
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34.90065(43) |
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Xbb |
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17.50 |
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17.67 |
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17.10863(53) |
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Xcc |
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52.62 |
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52.37 |
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52.00928(39) |
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|Xac| |
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18.05 |
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17.91 |
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18.44(57) |
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RMS |
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0.44 (1.3 %) |
0.40 (1.2 %) |
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RSD |
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0.49 (1.1 %) |
0.49 (1.1 %) |
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Xxx |
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38.69 |
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38.24 |
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38.66(23) |
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Xyy |
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17.50 |
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17.67 |
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17.10863(53) |
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Xzz |
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56.19 |
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55.91 |
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55.77(23) |
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ETA |
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0.377 |
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0.368 |
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0.3864(44) |
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Øz,c * |
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11.18 |
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11.19 |
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11.51(32) |
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Øc,ClF |
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105.76 |
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105.73 |
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Øz,ClF |
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94.58 |
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94.54 |
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* Figure, PDF |
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Table 2. 37Cl
nqcc's in FClO2 (MHz). Calculation was made on the zero-point average (rz) and equilibrium (re) molecular structures of Robiette et al. [3]. |
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Calc. re
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Calc. rz |
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Expt. [2] |
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Xaa |
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27.75 |
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27.42 |
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27.57899(93) |
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Xbb |
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13.80 |
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13.92 |
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13.48287(150) |
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Xcc |
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41.54 |
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41.34 |
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41.06186(85) |
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|Xab| |
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14.06 |
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13.95 |
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13.44(68) |
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RMS |
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0.34 (1.3 %) |
0.31 (1.1 %) |
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RSD |
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0.44 (1.1 %) |
0.44 (1.1 %) |
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| Table 2. Molecular structure parameters (Å and degrees). |
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rz [3] |
re [3] |
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ClO |
1.4223 |
1.4199 |
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ClF |
1.6965 |
1.6907 |
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OClO |
115.03 |
115.03 |
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OClF |
101.69 |
101.69 |
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[1] C.R.Parent and M.C.L.Gerry, J.Mol.Spectrosc. 49,343(1974); J.Chem.Soc. Chem.Comm. 285(1972).
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[2] H.S.P.Müller, J.Mol.Struct. 517-518,335(2000). |
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[3] A.G.Robiette, C.R.Parent, and M.C.L.Gerry,
J.Mol.Spectrosc. 86,455(1981). |
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ClO2 |
FClO3 |
Cl2O |
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HOCl |
CH3OCl |
ClO |
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Table of Contents |
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Molecules/Chlorine |
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FClO2.html |
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Last
Modified 20 March 2006 |
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