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Computational Study of Carbon Monooxide Absorption by Ultradisperse Systems. Emission Spectra
Computational Study of Carbon Monooxide Absorption
by Ultradisperse Systems. Emission Spectra


 Russian Journal of General Chemistry, 2008, Vol. 78, No. 7, pp. 1300–1306. © Pleiades Publishing, Ltd., 2008.
Original Russian Text © A.E. Galashev, O.R. Rakhmanova, 2008, published in Zhurnal Obshchei Khimii, 2008, Vol. 78, No. 7, pp. 1062–1068.

A. E. Galashev and O. R. Rakhmanova

Abstract—Molecular dynamics was used to study absorption of carbon monoxide molecules by water clusters
combined into two groups (2–10 and 11–20 water molecules) on the basis of their statistical weights. Spectral
characteristics of the clusters in the frequency range 0 ? ? ? 1000 cm–1 were established. Within this range, the
integral IR adsorption intensity of both systems increases with addition of CO molecules. The IR emission
power increases significantly after a cluster has absorbed one CO molecule but decreases with the absorption of
a further CO molecule. A similar situation is observed with the number of electrons “active” toward external
electromagnetic radiation. As the smallest clusters containing two CO molecules grow by adding water
molecules, the IR emission power decreases. In other cases, these changes are of a periodical character.


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