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) |
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Pages (from-to) | 3792-3803 |
Number of pages | 12 |
Journal | Journal of Chemical Physics |
Volume | 115 |
Issue number | 8 |
DOIs | |
State | Published - Aug 22 2001 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry