Lowest 5Σ+ state of FeO: An ab initio investigation

15 September 1973

journal article
research article
Published by AIP Publishing in The Journal of Chemical Physics

Vol. 59 (6) , 2986-3002
https://doi.org/10.1063/1.1680434

Abstract

Hartree‐Fock and limited configuration interaction calculations were used to investigate the ⁵Σ⁺ and related states of FeO with equilibrium separation of [inverted lazy s] 3.2 bohr. Very extended configuration interaction calculations were then performed to determine the properties of the lowest ⁵Σ⁺ state. This lowest state is determined to be close to the Hartree‐Fock state investigated. The dissociation energy is estimated to be 2.00 ± 0.14 eV. It is concluded that the ground state of FeO is not ⁵Σ⁺.

Keywords

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