Heterogeneous solvation: An ab initio approach

Solvejg Jørgensen, Mark A. Ratner, Kurt V. Mikkelsen

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

A multiconfigurational self-consistent reaction field (MCSCRF) method is presented. This method models the situation where a molecule is in a dielectric film (or no dielectric film) on a metallic surface. This is the first method that enables a correlated electronic structure investigation of heterogeneously solvated molecules including both the bulk of the metal and the solvent.

Original languageEnglish
Pages (from-to)3792-3803
Number of pages12
JournalJournal of Chemical Physics
Volume115
Issue number8
DOIs
Publication statusPublished - Aug 22 2001

ASJC Scopus subject areas

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

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