ClO2





 









Chlorine


Nuclear Quadrupole Coupling Constants

in Chlorine Dioxide (Multiplicity 2)


 








 








 








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].

 








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. 

 








 








 
   







Table 1. Chlorine nqcc's in ClO2 (MHz).  Calculation was made on the equilibrium molecular structure [8].
   










Calc.
Expt. [7]
   







35Cl Xaa - 52.50 - 52.086(102)


Xbb
  2.68
  2.808(66)


Xcc
49.82
49.278(66)

 







RMS
0.40 (1.2 %)




RSD
0.49 (1.1 %)



 






37Cl Xaa - 41.38 - 41.076(108)


Xbb
  2.11
  2.244(72)


Xcc
39.27
38.832(72)

   






RMS
0.31 (1.1 %)




RSD
0.44 (1.1 %)



 







 








 











Table 2.  Molecular structure parameters re [8] (Å and degrees).




ClO 1.469839

OClO 117.4033


 








 








[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).

[2] R.F.Curl Jr, R.F.Heidelberg, and J.L.Kinsey, Phys.Rev. 125,1993(1962).

[3] R.F.Curl Jr, J.ChemPhys. 37,779(1962).

[4] W.M.Tolles, J.L.Kinsey, R.F.Curl Jr, and R.F.Heidelberg, J.Chem. Phys. 37,927(1962).

[5] M.G.K.Pillai and R.F.Curl Jr, J.Chem.Phys. 37,2921(1962).

[6] R.P.Mariella Jr and R.F.Curl Jr, J.Chem.Phys. 52,757(1970).

[7] M.Tanoura, K.Chiba, K.Tanaka, and T.Tanaka, J.Mol.Spectrosc. 95,157(1982). 

[8] K.Miyazaki, M.Tanoura, K.Tanaka, and T.Tanaka, J.Mol.Spectrosc. 116,435(1986).

 








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.

 









H.Jones and J.M.Brown, J.Mol.Spectrosc. 90,222(1981): re = 1.4700(1) Å, OClO = 117o23.3'(7).


 








 








Cl2O ClO ClOO FClO2

HOCl CH3OCl FClO3


 








 








Table of Contents




Molecules/Chlorine




 








 













ClO2.html






Last Modified 4 June 2003