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Title

One-Electron Equations for Embedded Electron Density and Their Applications to Study Electronic Structure of Atoms and Molecules in Condensed Phase
Authors
Dulak, Marcin
Kevorkyants, Ruslan
Tran, Fabien
Wesolowski, Tomasz Adam
Published in Chimia. 2005, vol. 59, no. 7-8, p. 488-492
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
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Structures
Faculté des sciences / Section de chimie et biochimie / Département de chimie physique
Research group Groupe Wesolowski
Citation
(ISO format) 		DULAK, Marcin et al. One-Electron Equations for Embedded Electron Density and Their Applications to Study Electronic Structure of Atoms and Molecules in Condensed Phase. In: Chimia, 2005, vol. 59, n° 7-8, p. 488-492. https://archive-ouverte.unige.ch/unige:3269

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Deposited on : 2009-09-21

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