ClOO




 









Chlorine


Nuclear Quadrupole Coupling Constants


in ClOO (Multiplicity = 2)


 







 
 
Chlorine nqcc's in ClOO and an equilibrium molecular structure were reported by Suma et al. [1].  Calculation of the nqcc's was made here on the equilibrium structure, these are compared with the experimental values in Table 1.  Structure parameters are given in Table 2.
 
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,3p) model for calculation of the chlorine nqcc's.   Note:  With the scf=tight option, the calculation does not converge.  Thus, calculation was made using the default convergence criteria.
 
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 c-axis, these are perpendicular to the molecular symmetry plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.

 







 
 
   







Table 1. Chlorine nqcc's in ClOO (MHz).  Calculation was made on the equilibrium molecular structure of Suma et al. [1].
   










Calc.
Expt. [1]
   






35Cl Xaa - 82.11 - 81.0210(56)
Xbb 36.21 35.2805(76)
Xcc 45.88 45.7406(79)
|Xab| 40.16 41.7(21)
 
RMS 0.84 (1.6 %)
RSD 0.49 (1.1 %)
 
Xxx 48.57 48.69(61)
Xyy 45.88 45.7406(47)
Xzz - 94.45 - 94.43(61)
ETA - 0.028
Øz,a 17.08
Øa,ClO 16.53
Øz,ClO   0.56
   
37Cl Xaa - 64.82 - 63.9366(88)
Xbb 28.65 27.902(12)
Xcc 36.16 36.035(13)
|Xab| 31.50 30.3(63)
 
RMS 0.67 (1.6 %)
RSD 0.44 (1.1 %)
 

 
 
Table 2.  Molecular structure parameters re [1] (Å and degrees).
ClO 2.084(1)
OO 1.204(2)
ClOO 115.4(1)
 
 

[1] K.Suma, Y.Sumiyoshi, and Y.Endo, Abstract WG10, 58th Ohio State University Symposium on Molecular Spectroscopy 2003;  J.Chem.Phys. 121,8351(2004).

 








 








ClO Cl2O HOCl FClO3
OClO FClO2 CH3OCl
 

 








Table of Contents




Molecules/Chlorine



 

 













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Last Modified 23 Jan 2008