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Computer-Aided Study of Oxygen Absorption by Water Clusters. IR Spectra of Heteroclusters
Computer-Aided Study of Oxygen Absorption by Water Clusters. IR Spectra of Heteroclusters

 Colloid Journal, 2006, Vol. 68, No. 4, pp. 462–469. © Pleiades Publishing, Inc., 2006. Original Russian Text © O.A. O. A. Novruzova, V.N. Chukanov, A.E. Galashev, 2006, published in Kolloidnyi Zhurnal, 2006, Vol. 68, No. 4, pp. 505–512.

O. A. Novruzova, V. N. Chukanov and A. E. Galashev

Abstract—Spectral characteristics of (H2O)n,(O2)m(H2O)n, and (O)i(H2O)n cluster systems, where m≤2, i≤4, and 10≤n≤50, are studied with the molecular dynamics method using a flexible molecule model. The IR absorption spectra are changed substantially as a result of O2 molecule dissociation, and in the presence of atomic oxygen in the clusters, the spectra are characterized by a deep minimum at 520 cm–1. The absorption of oxygen causes a marked reduction in reflection coefficient R of monochromatic IR radiation. The number of peaks in the R(ω) spectra decreases to two in the case of molecular oxygen absorption and is no larger than four in the case of atomic oxygen absorption. The absorption of atomic oxygen by the clusters is also accompanied by a significant increase in the dissipation of energy accumulated by the clusters. This effect weakens when molecular oxygen is absorbed. An increase in atomic oxygen concentration in the clusters renders their radiation harder.

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