Table 1
Input data for the calculations.
| Term | LA | 2SA + 1 | n | l |  |
Elim | Ej | Neq | Core | Lc | 2Sc + 1 |  |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| [cm−1] | [cm−1] | [cm−1] | ||||||||||
| Covalent states | ||||||||||||
| a5D | 2 | 5 | 4 | 0 | 0 | 63335 | 0 | 2 | Fe+(a6D) | 2 | 6 | 0.775 |
| a5D | 2 | 5 | 4 | 0 | 0 | 71239 | 0 | 2 | Fe+(a4D) | 2 | 4 | − 0.632 |
| a5F | 3 | 5 | 4 | 0 | 7057 | 65335 | 7057 | 1 | Fe+(a4F) | 3 | 4 | 1.000 |
| a3F | 3 | 3 | 4 | 0 | 12004 | 65335 | 12004 | 1 | Fe+(a4F) | 3 | 4 | 1.000 |
| a5P | 1 | 5 | 4 | 0 | 17282 | 76531 | 17282 | 1 | Fe+(a4P) | 1 | 4 | 1.000 |
| a3P2 | 1 | 3 | 4 | 0 | 18378 | 89088 | 18378 | 2 | Fe+(b2P) | 1 | 2 | − 0.577 |
| a3P2 | 1 | 3 | 4 | 0 | 18551 | 84340 | 18551 | 2 | Fe+(b4P) | 1 | 4 | 0.816 |
| a3H | 5 | 3 | 4 | 0 | 19173 | 84952 | 19173 | 2 | Fe+(a4H) | 5 | 4 | 0.816 |
| a3H | 5 | 3 | 4 | 0 | 19173 | 89172 | 19173 | 2 | Fe+(b2H) | 5 | 2 | − 0.577 |
| z7Do | 2 | 7 | 4 | 1 | 19221 | 63335 | 19221 | 1 | Fe+(a6D) | 2 | 6 | 1.000 |
| b3F2 | 3 | 3 | 4 | 0 | 20411 | 86337 | 20411 | 2 | Fe+(b4F) | 3 | 4 | 0.816 |
| b3F2 | 3 | 3 | 4 | 0 | 20411 | 90365 | 20411 | 2 | Fe+(a2F) | 3 | 2 | − 0.577 |
| a3G | 4 | 3 | 4 | 0 | 21546 | 78997 | 21546 | 1 | Fe+(a2G) | 4 | 2 | 1.000 |
| ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... |
| 7F | 3 | 7 | 5 | 2 | 56492 | 63335 | 56492 | 1 | Fe+(a6D) | 2 | 6 | 1.000 |
| 5F | 3 | 5 | 5 | 2 | 56500 | 63335 | 56500 | 1 | Fe+(a6D) | 2 | 6 | 1.000 |
| 7G | 4 | 7 | 5 | 2 | 56596 | 63335 | 56596 | 1 | Fe+(a6D) | 2 | 6 | 1.000 |
| 5Do | 2 | 5 | 6 | 1 | 56704 | 63335 | 56704 | 1 | Fe+(a6D) | 2 | 6 | 1.000 |
| 5Fo | 3 | 5 | 6 | 1 | 56719 | 63335 | 56719 | 1 | Fe+(a6D) | 2 | 6 | 1.000 |
| Ionic states | ||||||||||||
| Fe+(a6D) + H− | 2 | 6 | − | − | 63335 | − | 57252 | − | ||||
| Fe+(a4F) + H− | 3 | 4 | − | − | 65335 | − | 59252 | − | ||||
| Fe+(a4D) + H− | 2 | 4 | − | − | 71239 | − | 65156 | − | ||||
| Fe+(a4P) + H− | 1 | 4 | − | − | 76531 | − | 70448 | − | ||||
| Fe+(a2G) + H− | 4 | 2 | − | − | 78997 | − | 72914 | − | ||||
| Fe+(a2P) + H− | 1 | 2 | − | − | 81455 | − | 75372 | − | ||||
| Fe+(a2H) + H− | 5 | 2 | − | − | 83471 | − | 77388 | − | ||||
| Fe+(a2D2) + H− | 2 | 2 | − | − | 83752 | − | 77669 | − | ||||
| Fe+(b4P) + H− | 1 | 4 | − | − | 84340 | − | 78257 | − | ||||
| Fe + (a4 H) + H − | 5 | 4 | − | − | 84378 | − | 78295 | − | ||||
| Fe + (b4 F) + H − | 3 | 4 | − | − | 85726 | − | 79643 | − | ||||
| Fe + (a6 S) + H − | 0 | 6 | − | − | 86236 | − | 80153 | − | ||||
| Fe + (a4 G) + H − | 4 | 4 | − | − | 88669 | − | 82586 | − | ||||
| Fe + (b2 P) + H − | 1 | 2 | − | − | 89088 | − | 83005 | − | ||||
| Fe + (b2 H) + H − | 5 | 2 | − | − | 89172 | − | 83089 | − | ||||
| Fe + (a2 F) + H − | 3 | 2 | − | − | 90365 | − | 84282 | − | ||||
| Fe + (b2 G) + H − | 4 | 2 | − | − | 93474 | − | 87391 | − | ||||
| Fe + (b4 D) + H − | 2 | 4 | − | − | 94338 | − | 88255 | − | ||||
| Fe + (b2 F) + H − | 3 | 2 | − | − | 94838 | − | 88755 | − | ||||
| Fe + (a2 I) + H − | 6 | 2 | − | − | 95810 | − | 89727 | − | ||||
| Fe + (c2 G) + H − | 4 | 2 | − | − | 96401 | − | 90318 | − | ||||
| Fe + (b2 D) + H − | 2 | 2 | − | − | 99121 | − | 93038 | − | ||||
| Fe + (a2 S) + H − | 0 | 2 | − | − | 100145 | − | 94062 | − | ||||
| Fe + (c2 D) + H − | 2 | 2 | − | − | 101103 | − | 95020 | − | ||||
| Fe + (d2 D2) + H − | 2 | 2 | − | − | 110812 | − | 104729 | − | ||||
Notes: Not all states are shown and the full table is available at the CDS. The notation from the LCAO model in B16 is used, and detailed descriptions are given in that paper. In short, LA and SA are the electronic orbital angular momentum and spin quantum numbers for the state of the iron atom, and n and l are the principal and angular momentum quantum numbers for the active electron. The value 
is the state energy for the iron atom, Elim the corresponding series limit, and Ej the total asymptotic molecular energy. The zero point in the case of energies on the iron atom, 
and Elim, is the Fe I ground term, and the zero point for the asymptotic molecular energies Ej is the energy corresponding to both atoms in their ground states. The value Neq is the number of equivalent active electrons on the iron atom. The values LC and SC are the electronic orbital angular momentum and spin quantum numbers for the core of the iron atom; 
is the coefficient of fractional parentage. For covalent configurations in which iron is neutral and hydrogen is in the ground state, H(1s) is implied and omitted for clarity.
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