Open Access
Table 3
Occupied molecular orbitals for OCS.
| S.No | MO | Bi (eV) | Ui (eV) | N | Dominant AO |
|---|---|---|---|---|---|
| 1 | 1a1 | 2503.18 | 3297.41 | 2 | S 1s |
| 2 | 2a1 | 562.04 | 794.31 | 2 | O 1s |
| 3 | 3a1 | 311.08 | 436.00 | 2 | C 1s |
| 4 | 4a1 | 244.77 | 508.99 | 2 | S 2s |
| 5 | 5a1 | 181.69 | 477.87 | 2 | S 2p |
| 6 | 1b1 | 181.61 | 478.86 | 2 | S 2p |
| 7 | 1b2 | 181.61 | 478.86 | 2 | S 2p |
| 8 | 6a1 | 40.97 | 76.29 | 2 | O 2s |
| 9 | 7a1 | 29.94 | 60.21 | 2 | S 3s |
| 10 | 8a1 | 21.12 | 72.58 | 2 | O 3p |
| 11 | 2b1 | 17.97 | 50.17 | 2 | O 3p |
| 12 | 2b2 | 17.97 | 50.17 | 2 | O 3p |
| 13 | 9a1 | 17.35 | 60.78 | 2 | S 5s |
| 14 | 3b1 | 11.51 | 49.56 | 2 | S 3p |
| 15 | 3b2 | 11.51 | 49.56 | 2 | S 3p |
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