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    STUDIA PHYSICA - Issue no. 1 / 2002  
         
  Article:   AB INITIO AND DFT STUDY ON HYPERFINE STRUCTURE OF 1,2-BENZOSEMIQUINONE ANION RADICAL.

Authors:  VASILE CHIŞ, A. NEMEŞ, L. DAVID, O. COZAR.
 
       
         
  Abstract:  The effects of different basis sets and computational methods on calculated isotropic hyperfine coupling constants (hfccs) of 1,2-benzosemiquinone radical have been investigated for a set of eight solvents. The influence of the surrounding solvent molecules by their dielectric properties has been considered by applying the Onsager and isodensity polarizable continuum (IPCM) model. A very good quantitative agreement has been obtained between the computed hfccs and the experimental ones, for all the solvents investigated, by an appropriate adjustment of the isosurface isodensity parameter in the IPCM model. For the gas-phase radical instead, it is found that Intermediate Neglect of Differential Overlap (INDO) method works better than Density Functional method for predicting hfccs.  
         
     
         
         
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