C.S. Fadley, D.A. Shirley, et al.
Physical Review Letters
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+. © 1973, The American Institute of Physics. All rights reserved.
C.S. Fadley, D.A. Shirley, et al.
Physical Review Letters
G. Del Conde, P.S. Bagus, et al.
Physical Review A
P.S. Bagus, F. Illas, et al.
The Journal of Chemical Physics
P.S. Bagus, G. Pacchioni, et al.
Physical Review B