A discrete solvent reaction field model for calculating frequency-dependent hyperpolarizabilities of molecules in solution

Lasse Jensen, Piet Th Van Duijnen, Jaap G. Snijders

Research output: Contribution to journalArticle

37 Scopus citations

Abstract

A discrete solvent reaction field (DRF) model for the calculation of frequency-dependent hyperpolarizabilities of molecules in solution is presented. The DRF model combines a density functional theory (DFT) description of the solute with a polarizable classical description of the discrete solvent molecules. The method has been tested for a water molecule embedded in a cluster of 127 classical water molecules.

Original languageEnglish (US)
Pages (from-to)12998-13006
Number of pages9
JournalJournal of Chemical Physics
Volume119
Issue number24
DOIs
StatePublished - Dec 22 2003

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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