A discrete solvent reaction field model within density functional theory

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

Research output: Contribution to journalArticle

82 Citations (Scopus)

Abstract

The theory and implementation of a discrete reaction field model within density functional theory are presented. The model combines a quantum mechanical description at the density functional theory (DFT) level of theory of the solute and a classical description of the discrete solvent molecules. Thus, the solvent molecules are described using atomic point charges for representing the permanent electronic charge distribution and atomic polarizabilities for describing the solvent polarization arising from many-body interactions.

Original languageEnglish (US)
Pages (from-to)514-521
Number of pages8
JournalJournal of Chemical Physics
Volume118
Issue number2
DOIs
StatePublished - Jan 8 2003

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Density functional theory
density functional theory
Molecules
Charge distribution
charge distribution
molecules
solutes
Polarization
polarization
electronics
interactions

All Science Journal Classification (ASJC) codes

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

Cite this

Jensen, Lasse ; Van Duijnen, Piet Th ; Snijders, Jaap G. / A discrete solvent reaction field model within density functional theory. In: Journal of Chemical Physics. 2003 ; Vol. 118, No. 2. pp. 514-521.
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A discrete solvent reaction field model within density functional theory. / Jensen, Lasse; Van Duijnen, Piet Th; Snijders, Jaap G.

In: Journal of Chemical Physics, Vol. 118, No. 2, 08.01.2003, p. 514-521.

Research output: Contribution to journalArticle

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