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ClO2 |
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Chlorine |
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Nuclear
Quadrupole Coupling Constants |
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in Chlorine Dioxide (Multiplicity 2)
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The microwave spectra of chlorine dioxide has been extensively studied
by Curl and co-workers [1-6]. More recently, Tanaka and co-workers
remeasured the chlorine nqcc's [7] and derived an equilibrium molecular
structure [8]. |
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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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Table 1. Chlorine nqcc's
in ClO2 (MHz). Calculation was made on the equilibrium molecular structure [8]. |
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Calc. |
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Expt. [7] |
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35Cl |
Xaa |
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52.50 |
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52.086(102) |
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Xbb |
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2.68 |
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2.808(66) |
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Xcc |
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49.82 |
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49.278(66) |
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RMS |
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0.40 (1.2 %) |
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RSD |
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0.49 (1.1 %) |
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37Cl |
Xaa |
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41.38 |
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41.076(108) |
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Xbb |
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2.11 |
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2.244(72) |
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Xcc |
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39.27 |
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38.832(72) |
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RMS |
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0.31 (1.1 %) |
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RSD |
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0.44 (1.1 %) |
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| Table 2. Molecular structure parameters re
[8] (Å and degrees). |
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ClO |
1.469839 |
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OClO |
117.4033 |
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[1] R.F.Curl Jr, J.L.Kinsey, J.G.Baker, J.C.Baird, G.R.Bird, R.F.Heiderberg,
T.M.Sugden, D.R.Jenkins, and C.N.Kenney, Phys.Rev. 121,1119 (1961). |
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[2] R.F.Curl Jr, R.F.Heidelberg, and J.L.Kinsey, Phys.Rev. 125,1993(1962). |
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[3] R.F.Curl Jr, J.ChemPhys. 37,779(1962). |
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[4] W.M.Tolles, J.L.Kinsey, R.F.Curl Jr, and R.F.Heidelberg, J.Chem.
Phys. 37,927(1962). |
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[5] M.G.K.Pillai and R.F.Curl Jr, J.Chem.Phys. 37,2921(1962). |
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[6] R.P.Mariella Jr and R.F.Curl Jr, J.Chem.Phys. 52,757(1970). |
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[7] M.Tanoura, K.Chiba, K.Tanaka, and T.Tanaka, J.Mol.Spectrosc.
95,157(1982). |
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[8] K.Miyazaki, M.Tanoura, K.Tanaka, and T.Tanaka, J.Mol.Spectrosc.
116,435(1986). |
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H.S.P.Müller, G.O.Sørensen, M.Birk, and R.R.Friedl, J.Mol.Spectrosc. 186,177(1997). For 35Cl, Xaa = -51.842(45) MHz, Xbb - Xcc = -46.551(54) MHz; and for 37Cl, -40.897(91) MHz and -36.509(61) MHz respectively. |
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H.Jones and J.M.Brown, J.Mol.Spectrosc. 90,222(1981): re = 1.4700(1) Å, OClO = 117o23.3'(7).
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Cl2O |
ClO |
ClOO |
FClO2 |
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HOCl |
CH3OCl |
FClO3 |
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Table of Contents |
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Molecules/Chlorine |
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ClO2.html |
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Last
Modified 4 June 2003 |
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