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IR Spectra of Water Clusters with Captured Ethane Molecules: Computer Simulation
IR Spectra of Water Clusters with Captured Ethane Molecules: Computer Simulation

Russian Journal of General Chemistry, 2008, Vol. 78, No. 1, pp. 26 –34. Pleiades Publishing, Ltd., 2008. Original Russian Text A.E. Galashev, A.N. Novruzov, 2008, published in Zhurnal Obshchei Khimii, 2008, Vol. 78, No. 1, pp. 29–37.

A. E. Galashev and A. N. Novruzov

Abstract–Uptake of ethane molecules by a monodisperse aqueous system was simulated by molecular
dynamics. The cluster (H2O)20 characterizing the system remains stable until the number of the captured
C2H6 molecules becomes larger than four. Addition of ethane molecules to the disperse aqueous system
decreases both the real and imaginary parts of the dielectric permittivity in the frequency range 0 ? ? ?
1000 cm-1. The integral IR absorption coefficient of the disperse system containing C2H6 molecules increases,
and the frequency-average reflection coefficient decreases. The continuous reflection spectra transform into
band spectra. The heat-radiating power of the clusters decreases upon absorption of ethane molecules. The
cluster that took up two ethane molecules exhibits the highest radiating power. This cluster has the largest
number of active electrons interacting with the arriving wave.


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