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Dielectric and opti...
Dielectric and optical properties of pure liquids by means of ab initio reaction field theory
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Luo, Y. (författare)
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Norman, P. (författare)
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Ågren, H. (författare)
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Sylvester-Hvid, K. O. (författare)
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Mikkelsen, K. V. (författare)
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- 1998-04-01
- 1998
- Engelska.
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Ingår i: Physical Review E. Statistical, Nonlinear, and Soft Matter Physics. - : American Physical Society (APS). - 1063-651X .- 1095-3787. ; 57:4, s. 4778-4785
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- Acetonitrile
- Benzene
- Calculations
- Continuum mechanics
- Dielectric properties
- Mathematical models
- Optical properties
- Refractive index
- Ab initio reaction field theory
- Pure liquids
- Liquids
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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