The iterative self-consistent reaction-field method

The refractive index of pure water

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

Research output: Contribution to journalArticle

3 Citations (Scopus)

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 languageEnglish
Pages (from-to)904-913
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume111
Issue number4
DOIs
Publication statusPublished - Mar 15 2011

Fingerprint

Refractive index
refractivity
Water
electromagnetic properties
Solvation
water
solvation
estimating
cavities
configurations

Keywords

  • molecular properties
  • solvation
  • solvation shells

ASJC Scopus subject areas

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

Cite this

The iterative self-consistent reaction-field method : The refractive index of pure water. / Sylvester-Hvid, Kristian O.; Mikkelsen, Kurt V.; Ratner, Mark A.

In: International Journal of Quantum Chemistry, Vol. 111, No. 4, 15.03.2011, p. 904-913.

Research output: Contribution to journalArticle

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