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    STUDIA PHYSICA - Issue no. 2 / 2008  
         
  Article:   INFRARED SPECTROSCOPY OF SMALL WATER CLUSTERS.

Authors:  TITUS A. BEU, GABRIEL CĂBĂU. 		 
       
         
  Abstract:  We report calculated infrared spectra for water clusters composed of up to twenty molecules, using a formalism based on second order perturbation theory. We have investigated the frequency domain between 3000 and 4000 cm-1, which includes the two stretching modes and the first overtone of the angle bending mode. The stretching modes are found to be red shifted, while the bending mode is blue shifted. For both modes the line shifts increase with the cluster size and appear to be strongly correlated with the average number of hydrogen bonds per cluster. The spectral lines corresponding to the stretching of free OH bonds (not participating in hydrogen bonds) have been found to be almost independent on the cluster sizes. For larger clusters the spectra tend to form broad bands which can be identified in the experimental spectra of bulk water.

Keywords: molecular clusters, vibrational spectra, water. 		 
         
     
         
         
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