P.S. Bagus, C. Moser, et al.
The Journal of Chemical Physics
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.
P.S. Bagus, C. Moser, et al.
The Journal of Chemical Physics
I.P. Batra, P.S. Bagus
Solid State Communications
R. Broeri, Inder P. Batra, et al.
Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties
P.S. Bagus, K. Hermann
Applications of Surface Science