Heterogeneous solvation: An ab initio approach

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

doi:10.1063/1.1387979

Heterogeneous solvation: An ab initio approach

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

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

35 Scopus citations

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 language	English (US)
Pages (from-to)	3792-3803
Number of pages	12
Journal	Journal of Chemical Physics
Volume	115
Issue number	8
DOIs	https://doi.org/10.1063/1.1387979
State	Published - Aug 22 2001

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1387979

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title = "Heterogeneous solvation: An ab initio approach",

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.",

author = "Solvejg J{\o}rgensen and Ratner, {Mark A.} and Mikkelsen, {Kurt V.}",

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AU - Ratner, Mark A.

AU - Mikkelsen, Kurt V.

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Y1 - 2001/8/22

N2 - 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.

AB - 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.

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DO - 10.1063/1.1387979

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IS - 8

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Heterogeneous solvation: An ab initio approach

Abstract

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