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Dielectric and optical properties of pure liquids by means of ab initio reaction field theory
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1998 (English)In: Physical Review E. Statistical, Nonlinear, and Soft Matter Physics: Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, ISSN 1063-651X, E-ISSN 1095-3787, Vol. 57, no 4, 4778-4785 p.Article in journal (Refereed) Published
Abstract [en]

A general Onsager-type reaction field theory approach for simulating dielectric and optical properties is proposed, thereby giving a unified description for both macroscopic and microscopic properties of pure liquids. A demonstration is given for ab initio computations of the refractive index, the density fluctuation of the refractive index, and the local field factors of benzene and acetonitrile in the liquid phase, showing good agreement with available experimental data.

Place, publisher, year, edition, pages
1998. Vol. 57, no 4, 4778-4785 p.
Keyword [en]
Acetonitrile, Benzene, Calculations, Continuum mechanics, Dielectric properties, Mathematical models, Optical properties, Refractive index, Ab initio reaction field theory, Pure liquids, Liquids
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198828ScopusID: 2-s2.0-0032045663OAI: oai:DiVA.org:kth-198828DiVA: diva2:1058717
Note

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Available from: 2016-12-21 Created: 2016-12-21 Last updated: 2017-01-12Bibliographically approved

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