Ab initio study of the lower few states of FeH: Application of the multireference coupled pair approximation

Abstract

Multireference coupled pair approximation(4) [MRCPA(4)] was applied to describe the ground state and the lower excited states of FeH. This study demonstrates that the a 6Δ state is 0.27 eV above the ground state, X 4Δ, which is in good agreement with the observation (0.25 eV). The ground state is much more highly correlated than the a 6Δ state and the use of the size-consistent method is important to predict the relative stability accurately. In addition to the above results, spectroscopic data of the second Δ,4 the lowest Π,4 the lowest Φ4, the lowest two Π6, and the lowest Σ+6 states are reported. The calculated excitation energies of the lowest Σ+6 state and the second Δ4 state are in good agreement with results of experiment. The total energies of the lowest Δ4, Π,4, Δ6, Π6 and Σ+6 states are in the order of Δ4<Π4<Δ6<Π6<Σ+6 which supports what was anticipated previously.