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Vibrational contributions to solute molecular properties obtained through a semiclassical model employing ellipsoidal cavities
1999 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 110, no 16, 7960-7965 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
1999. Vol. 110, no 16, 7960-7965 p.
National Category
Theoretical Chemistry
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URN: urn:nbn:se:kth:diva-198823Scopus ID: 2-s2.0-0001480675OAI: oai:DiVA.org:kth-198823DiVA: diva2:1058695
Note

QC 20161222

Available from: 2016-12-21 Created: 2016-12-21 Last updated: 2016-12-22Bibliographically approved

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