MO Energies Overview
Table 1 gives an overview of MO energies for first row diatomic molecules together with atomic orbital energies.
| Table 1. Calculated MO energies for diatomic molecules in Hartrees | |||||||
|---|---|---|---|---|---|---|---|
| H2 | Li2 | B2 | C2 | N2 | O2 | F2 | |
| 1σg | -0.5969 | -2.4523 | -7.7040 | - 11.3598 | - 15.6820 | - 20.7296 | -26.4289 |
| 1σu | -2.4520 | -7.7032 | -11.3575 | -15.6783 | -20.7286 | -26.4286 | |
| 2σg | -0.1816 | -0.7057 | -1.0613 | -1.4736 | -1.6488 | -1.7620 | |
| 2σu | -0.3637 | -0.5172 | -0.7780 | -1.0987 | -1.4997 | ||
| 3σg | -0.6350 | -0.7358 | -0.7504 | ||||
| 1πu | -0.3594 | -0.4579 | -0.6154 | -0.7052 | -0.8097 | ||
| 1πg | -0.5319 | -0.6682 | |||||
| 1s (AO) | -0.5 | -2.4778 | -7.6953 | -11.3255 | -15.6289 | -20.6686 | -26.3829 |
| 2s (AO) | -0.1963 | -0.4947 | -0.7056 | -0.9452 | -1.2443 | -1.5726 | |
| 2p (AO) | -0.3099 | -0.4333 | -0.5677 | -0.6319 | -0.7300 |
Read more about this topic: Molecular Orbital Diagram
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