Open Access
Table 1
Occupied molecular orbitals for H2S.
| S.No | MO | Bi (eV) | Ui (eV) | N | Dominant AO |
|---|---|---|---|---|---|
| 1 | 1a1 | 2502.07 | 3297.37 | 2 | S 1s |
| 2 | 2a1 | 243.59 | 508.78 | 2 | S 2s |
| 3 | 3a1 | 180.56 | 477.92 | 2 | S 2p |
| 4 | 1b1 | 180.56 | 479.15 | 2 | S 2p |
| 5 | 1b2 | 180.56 | 479.15 | 2 | S 2p |
| 6 | 4a1 | 25.85 | 54.94 | 2 | S 3s |
| 7 | 5a1 | 17.32 | 34.07 | 2 | S 3p |
| 8 | 2b1 | 10.07 | 44.07 | 2 | S 3p |
| 9 | 2b2 | 10.48† | 44.07 | 2 | S 3p |
Notes. Each orbital has an occupation number (N). The dagger (†) represents the experimental IP from Kim et al. (1997).
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