Ab initio SCF and limited CI calculations of the d-d transitions in cobalt oxide
作者： Helge Johansen , Ulf Wahlgren
DOI: 10.1080/00268977700100611
关键词: Ab initio quantum chemistry methods 、 Ionic bonding 、 Atomic physics 、 Atomic orbital 、 Excited state 、 Delocalized electron 、 Configuration interaction 、 Cluster (physics) 、 Ab initio 、 Chemistry
摘要: Ab initio calculations using an extended set of gaussian-type orbitals have been performed for the CoO6 10- cluster in Hartree-Fock approximation and with a limited configuration interaction. The results compared those crystal-field theory. CoO is found to be very ionic system localized d-electrons. excited d-states may described simple interaction scheme, which almost equivalent parameterized built on results. Localization delocalization phenomena openshell systems discussed.
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