Ab initio SCF and limited CI calculations of the d-d transitions in cobalt oxide |
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Authors: | Helge Johansen Ulf Wahlgren |
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Institution: | 1. Department of Chemical Physics , The Technical University of Denmark , DTH 301, DK-2800 , Lynbgy , Denmark;2. Quantum Chemistry Group , Uppsala University , S-751 20 , Uppsala , Sweden |
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Abstract: | Ab initio calculations using an extended set of gaussian-type orbitals have been performed for the CoO6 10- cluster in the Hartree-Fock approximation and with a limited configuration interaction. The results have been compared with those of crystal-field theory. CoO is found to be a very ionic system with localized d-electrons. The excited d-states may be described using a simple configuration interaction scheme, which is found to be almost equivalent to a crystal-field parameterized configuration interaction built on Hartree-Fock results. Localization and delocalization phenomena in openshell systems have been discussed. |
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