Table 1
Configuration-interaction expansions used for each Se ion.
| Ion | Config. Seta | Configurations |
|
|
||
| Se0 | Small (10) | 4s2 4p4, 4s 4p5, 4p6 |
| Medium (326) | 4s2 4p4, 4s2 4p3 4d, 4s2 4p3 4f, 4s2 4p3 5s, 4s2 4p3 5p, | |
| 4s2 4p2 4d 5p, 4s 4p5, 4s 4p4 5p, 4s 4p3 5p2, 4p6 | ||
| Large (785) | 4s2 4p4, 4s2 4p3 4d, 4s2 4p3 4f, 4s2 4p3 5s, 4s2 4p3 5p, | |
| 4s2 4p3 5d, 4s2 4p2 4d2, 4s2 4p2 4d 5p, 4s 4p5, 4s 4p4 4d, | ||
| 4s 4p4 5s, 4s 4p4 5p, 4s 4p3 4d 5s, 4s 4p3 5p2, 4p6, | ||
| 3d9 4s2 4p5 | ||
|
|
||
| Se+ | Small (15) | 4s2 4p3, 4s 4p4, 4p5 |
| Medium (189) | 4s2 4p3, 4s2 4p2 4d, 4s2 4p2 5s, 4s2 4p2 5p, 4s2 4p 4d2, | |
| 4s 4p4, 4s 4p3 4d, 4p5 | ||
| Large (886) | 4s2 4p3, 4s2 4p2 4d, 4s2 4p2 5s, 4s2 4p2 5p, 4s2 4p2 5d, | |
| 4s2 4p 4d2, 4s2 4p 4d 5s, 4s2 4p 4d 5d, 4s 4p4, 4s 4p3 4d, | ||
| 4s 4p2 4d2, 4p5, 4p4 4d, 4p4 5s | ||
|
|
||
| Se2+ | Small (32) | 4s2 4p2, 4s2 4p 4d, 4s 4p3, 4p4 |
| Medium (135) | 4s2 4p2, 4s2 4p 4d, 4s 4p3, 4s 4p2 4d, 4p4, | |
| 4p2 4d2, 3d9 4s2 4p3 | ||
| Large (765) | 4s2 4p2, 4s2 4p 4d, 4s2 4p 5s, 4s2 4p 5p, 4s2 4p 5d, | |
| 4s2 4d2, 4s2 4d 5d, 4s 4p3, 4s 4p2 4d, 4s 4p2 4f, | ||
| 4s 4p 4d2, 4p4, 4p3 4d, 4p3 5s, 3d9 4s2 4p2 4d, | ||
| 3d9 4s2 4p 4d 5s | ||
|
|
||
| Se3+ | Small (40) | 4s2 4p, 4s2 4d, 4s 4p2, 4s 4p 4d, 4p3 |
| Medium (252) | 4s2 4p, 4s2 4d, 4s 4p2, 4s 4p 4d, 4s 4d2, | |
| 4p3, 4p2 4d, 3d9 4s2 4p 4d, 3d9 4s 4p3 | ||
| Large (546) | 4s2 4p, 4s2 4d, 4s2 5s, 4s 4p2, 4s 4p 4d, | |
| 4s 4p 4f, 4s 4p 5s, 4s 4p 5p, 4s 4p 5d, 4s 4d2, | ||
| 4s 4d 5s, 4s 4d 5p, 4p3, 4p2 4d, 4p2 5p, | ||
| 4p 4d2, 4p 4d 5s, 3d9 4s2 4p 4d, 3d9 4s2 4d2, 3d9 4s2 4d 5s, | ||
| 3d9 4s 4p3 | ||
|
|
||
| Se4+ | Small (10) | 4s2, 4s 4p, 4p2 |
| Medium (47) | 4s2, 4s 4p, 4s 4d, 4s 5s, 4p2, | |
| 4p 4d, 4d 5d, 5s2 | ||
| Large (891) | 4s2, 4s 4p, 4s 4d, 4s 5s, 4s 5p, | |
| 4s 5d, 4p2, 4p 4d, 4p 5s, 4p 5p, | ||
| 4d2, 4d 5s, 4d 5d, 5s2, 5p2, | ||
| 3d9 4s2 4d, 3d9 4s2 5d, 3d9 4s 4p2, 3d9 4s 4p 4d, 3d9 4s 4p 4f, | ||
| 3d9 4s 4f 5p, 3d9 4s 5s 5d | ||
|
|
||
| Se5+ | Small (3) | 4s, 4p |
| Medium (5) | 4s, 4p, 4d | |
| Large (745) | 4s, 4p, 4d, 5s, 5p, | |
| 3d9 4s 4d, 3d9 4s 5d, 3d9 4p 4d, 3d9 4p 4f, 3d9 4p 5d, | ||
| 3d9 4d2, 3d9 4d 5s, 3d9 4d 5p, 3d9 4d 5d, 3d9 5s 5p | ||
|
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| Se6+ | Small (35)b | 3d10, 3d9 4s, 3d9 4p, 3d9 4d |
| Medium (35)b | 3d10, 3d9 4s, 3d9 4p, 3d9 4d | |
| Large (57) | 3d10, 3d9 4s, 3d9 4p, 3d9 4d,3d9 5s, | |
| 3d9 5d | ||
Notes.
Although the same CI expansion was utilized for the small and medium sets of Se6+, the scaling parameters of the medium set were optimized differently: the configurations 3d9 5d, 3d9 6d, and 3d9 7d were included in the configuration list to determine scaling parameters, but removed in the final structure calculation.
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