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.
