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- W2031044270 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." @default.
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- W2031044270 date "1977-03-01" @default.
- W2031044270 modified "2023-09-26" @default.
- W2031044270 title "Ab initio SCF and limited CI calculations of the d-d transitions in cobalt oxide" @default.
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- W2031044270 doi "https://doi.org/10.1080/00268977700100611" @default.
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