SPECTROSCOPIC DIAGNOSTICS FOR TEMPERATURE, CLUSTER SIZE AND DEGREE OF SOLVATION IN INHOMOGENEOUS VAN DER WAALS CLUSTERS
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Date
1991
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Ohio State University
Abstract
Recent experiments by Scoles et $al.^{1}$ on the spectroscopy of rare gas clusters containing an infrared active chromophore such as $SF_{6}$ or $Si_{4}$, suggest that for different solvent/solute combinations, the impurity may find itself preferentially either buried inside the cluster, or sitting on its surface. Previous theoretical work suggests that a characteristic doublet they observe in the infrared spectra of moderately large ($n \geq 10^{3}$) $SF_{6}-(Ar)_{n}$ clusters is due to the $SF_{6}$ being only partially immersed in the bath of perturbing Ar atoms. The present paper reports the results of recent simulations designed to associate features of such spectra with the degree to which the solute chromophore molecule is immersed in the rare gas solvent, and the temperature and size of these clusters.${^{1}}$G. Scoles, private communication (1991).
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Author Institution: Guelph-Waterloo Centre for Graduate Work in Chemistry, University of Waterloo