Premium
The iterative self‐consistent reaction‐field method: The refractive index of pure water
Author(s) -
SylvesterHvid Kristian O.,
Mikkelsen Kurt V.,
Ratner Mark A.
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22897
Subject(s) - refractive index , field (mathematics) , self consistent , index (typography) , iterative method , computational chemistry , quantum electrodynamics , materials science , physics , chemistry , optics , mathematics , computer science , mathematical optimization , world wide web , pure mathematics
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. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011