Molecular Dynamics Investigation of the Interaction between IR Radiation and an Ammonia–Water Medium

Russian Journal of Physical Chemistry A, 2013, Vol. 87, No. 6, pp. 963–966. © Pleiades Publishing, Ltd., 2013.Original Russian Text © A.E. Galashev, 2013, published in Zhurnal Fizicheskoi Khimii, 2013, Vol. 87, No. 6, pp. 985–988.

A. E. Galashev

Abstract—The frequency dependence of the absorption factor and refractive index of a dispersion water system absorbing ammonia are studied by means of molecular dynamics. It is found that the capture of the ammonia molecules by water clusters is accompanied by a substantial reduction in their ability to absorb IR radiation in the frequency range 0 ≤ω ≤ 3500  cm^–1, and the refractive index of the ammonia–water system of clusters is lowered. It is shown that the maxima of the absorption spectra and the refractive index shift to higher frequencies. Starting from a certain concentration of ammonia in the clusters, however, the integral intensity of the spectra increases.

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