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Chin. Phys. B, 2013, Vol. 22(7): 073601    DOI: 10.1088/1674-1056/22/7/073601

Computer study of the water–ammonia clusters formation and their dielectric properties

Alexander Galashev
Institute of Industrial Ecology, Ural Branch, Russian Academy of Sciences, Yekaterinburg 620990, Russia
Abstract  The absorption of one to six ammonia molecules by the (H2O)50 cluster is studied by the method of molecular dynamics under near-atmospheric conditions. The capture of NH3 molecules by a water cluster produces an increase in the integrated intensity of IR absorbance, substantially decreases emission power in the frequency range of 0 ≤ ω ≤ 3500 cm-1, and transforms a continuous reflectance spectrum into a banded one. Adsorption of ammonia molecules by water clusters greatly diminishes the number of electrons that are active with respect to electromagnetic radiation. The present results are also compared with the experimental findings wherever available.
Keywords:  ammonia      water cluster      infrared absorption spectra      molecular dynamics  
Received:  06 February 2013      Revised:  04 March 2013      Accepted manuscript online: 
PACS:  36.40.Mr (Spectroscopy and geometrical structure of clusters)  
  36.20.Ng (Vibrational and rotational structure, infrared and Raman spectra)  
  92.70.Cp (Atmosphere)  
  92.70.Er (Biogeochemical processes)  
Corresponding Authors:  Alexander Galashev     E-mail:

Cite this article: 

Alexander Galashev Computer study of the water–ammonia clusters formation and their dielectric properties 2013 Chin. Phys. B 22 073601

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