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  Journal of Spectroscopy and Dynamics 2012, 2: 13
  Research Article
 
Transformation of ab initio force fields on going to a set of redundant vibrational coordinates in tetrahedral molecular fragments
  Pitsevich G.A.  
     
Belarusian State University, Minsk, Belarus
   
  Abstract  
  The valence force fields of methane and methanol molecules computed using the quantum-chemical GAMESS package with a set of independent vibrational coordinates in the approximations B3LYP/acc-pVQZ and B3LYP/6-311G**, respectively, have been transformed to a set of redundant vibrational coordinates. It has been shown that the use of the transformed fields enables one to represent in full the initial frequencies of normal molecular vibrations, establishing the field symmetry and making the forms of normal vibrations more adequate and clear.
     
  Keywords  
  Force fields; Vibrational spectra; Sets of independent and redundant vibrational coordinates  
     
   
   
   
   
     

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