Low-lying energy levels of the FeH molecule |
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| Authors: | CHARLES W BAUSCHLICHER JR ALESSANDRA RICCA |
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| Institution: | 1. NASA Ames Research Center , Mail Stop 230-3, Moffett Field, CA, 94035, USA;2. NASA Ames Research Center , Eloret Corp, Mail Stop 230-3, Moffett Field, CA, 94035, USA |
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| Abstract: | Multireference configuration interaction (MRCI) and complete active space second-order perturbation theory (CASPT2) calculations are performed on Fe2 and Fe? 2. Although it is not possible to definitively identify the ground states of Fe2 and Fe? 2, the calculations suggest that the ground state of Fe? 2 in 8Σ? u derived from 3d134σ2 g4σ2 u and that the states observed in photodetachment are the 9Σ? g and 7Σ? g states with a 3d134σ2 g4σ1 u occupation, but that the ground state of Fe2 is 7Δu(3d144σ2 g) and is not observed in the photo-detachment spectra. |
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