The iterative self-consistent reaction-field method: The refractive index of pure water

Kristian O. Sylvester-Hvid; Kurt V. Mikkelsen; Mark A. Ratner

doi:10.1002/qua.22897

The iterative self-consistent reaction-field method: The refractive index of pure water

Kristian O. Sylvester-Hvid, Kurt V. Mikkelsen, Mark A. Ratner

Chemistry

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

We present different microscopic models for describing electromagnetic properties of condensed phases and the models involve iterative self-consistent procedures for calculating the properties. We report calculations of the frequency-dependent refractive index of pure water. We investigate the importance of the first solvation shell and nonequilibrium solvent configurations, and present a procedure for estimating appropriate cavity sizes.

Original language	English (US)
Pages (from-to)	904-913
Number of pages	10
Journal	International Journal of Quantum Chemistry
Volume	111
Issue number	4
DOIs	https://doi.org/10.1002/qua.22897
State	Published - Mar 15 2011

Keywords

molecular properties
solvation
solvation shells

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1002/qua.22897

Cite this

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abstract = "We present different microscopic models for describing electromagnetic properties of condensed phases and the models involve iterative self-consistent procedures for calculating the properties. We report calculations of the frequency-dependent refractive index of pure water. We investigate the importance of the first solvation shell and nonequilibrium solvent configurations, and present a procedure for estimating appropriate cavity sizes.",

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AU - Mikkelsen, Kurt V.

AU - Ratner, Mark A.

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Y1 - 2011/3/15

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KW - solvation shells

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The iterative self-consistent reaction-field method: The refractive index of pure water

Abstract

Keywords

ASJC Scopus subject areas

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