One-Electron Equations for Embedded Electron Density and Their Applications to Study Electronic Structure of Atoms and Molecules in Condensed Phase

Abstract

Recent applications of one-electron equations for embedded electron density introduced originally for multi-level modeling of solvated molecules (T.A. Wesolowski, A. Warshel, J. Phys. Chem. 1993, 97, 8050) are reviewed. The considered applications concern properties directly related to the electronic structure of molecules (or an atom) in condensed phase such as: i) localized electronic excitations in a chromophore involved in a hydrogen-bonded intermolecular complex; ii) UV/Vis spectra of acetone in water; and iii) energy levels of f-orbitals for lanthanide cations in a crystalline environment. For each case studied, the embedding potential is represented graphically and its qualitative features are discussed.

Keywords

• Density functional theory
• F-levels of lanthanides
• Multi-level computer simulations
• Orbital-free embedding
• Solvatochromism