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

Fingerprint

Dielectric films
Solvation
solvation
Molecules
Electronic structure
molecules
Metals
electronic structure
metals

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Heterogeneous solvation : An ab initio approach. / Jørgensen, Solvejg; Ratner, Mark A; Mikkelsen, Kurt V.

In: Journal of Chemical Physics, Vol. 115, No. 8, 22.08.2001, p. 3792-3803.

Research output: Contribution to journalArticle

Jørgensen, Solvejg ; Ratner, Mark A ; Mikkelsen, Kurt V. / Heterogeneous solvation : An ab initio approach. In: Journal of Chemical Physics. 2001 ; Vol. 115, No. 8. pp. 3792-3803.
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