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

K. O. Sylvester-Hvid; Kurt Valentin Mikkelsen; M. A. Ratner

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

K. O. Sylvester-Hvid, Kurt Valentin Mikkelsen, M. A. Ratner

Kemisk Institut

3 Citationer (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.

Originalsprog	Engelsk
Tidsskrift	International Journal of Quantum Chemistry
Vol/bind	111
Udgave nummer	4
Sider (fra-til)	904-913
ISSN	0020-7608
Status	Udgivet - 15 mar. 2011

Citationsformater

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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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T1 - The iterative self-consistent reaction-field method: The refractive index of pure water

AU - Sylvester-Hvid, K. O.

AU - Mikkelsen, Kurt Valentin

AU - Ratner, M. A.

PY - 2011/3/15

Y1 - 2011/3/15

N2 - 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.

AB - 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.

M3 - Journal article

SN - 0020-7608

VL - 111

SP - 904

EP - 913

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 4

ER -

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

Abstract

Fingeraftryk

Citationsformater