Theoretical study of electron density topologies and atomic populations in selected iron complexes
| Autor: | Helge Johansen, Kim Mandix |
|---|---|
| Rok vydání: | 1992 |
| Předmět: |
chemistry.chemical_classification
Electron density General Engineering Ab initio Electronic structure Configuration interaction Molecular physics Bond length chemistry Computational chemistry Molecule Physics::Atomic Physics Physics::Chemical Physics Physical and Theoretical Chemistry Spin (physics) Inorganic compound |
| Zdroj: | The Journal of Physical Chemistry. 96:7261-7265 |
| ISSN: | 1541-5740 0022-3654 |
| DOI: | 10.1021/j100197a025 |
| Popis: | Ab initio Hartree-Fock multiconfigurational self-consistent-field and configuration-interaction calculations have been performed for the hexaaqua and hexacyanide complexes of Fe(II) and Fe(III). The electron density and the bonding is analyzed using a topological method, considering bond paths, critical points, the Laplacian of the density, and charges found by integration. Differences due to different ligands, different oxidation steps, and high and low spin are discussed |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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