Vibrational contributions to solute molecular properties obtained through a semiclassical model employing ellipsoidal cavities

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Abstract
A recently proposed semiclassical model for simulating optical properties of solutions and liquids is extended to encompass vibrational polarizabilities. Taking account of both the electronic and vibrational contributions it is shown that the size of an ellipsoidal cavity of pure liquids can be determined in a way that gives consistency between the predicted microscopic and macroscopic properties. It is found that a good estimate of the vibrational polarizability of the pure liquid can be obtained from experimental data on the molecular, gas phase, infrared (IR) spectrum. The influence of the cavity shapes on the liquid susceptibilities is examined using pure liquid ethanol as a test system.

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