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

Abstract

The absorption of one to six ammonia molecules by the (H2O)50 cluster is studied by the molecular dynamics method 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.