Research Article
The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study
Table 9
Orbital energies (
) and occupancies (
) at RHF level for T_
n.
| | Molecule | Orbital
| Orbital | STO-3G | | Symmetry | | |
| | T_2 | HOMO | | | 1.0000 |
| | T_3 | HOMO | | | 2.0000 |
| | T_4 | HOMO | | | 2.0000 | | HOMO-1 | | | 1.0000 |
| | T_5 | HOMO | | | 1.0000 | | HOMO-1 | | | 2.0000 | | HOMO-2 | | | 1.0000 |
| | T_6 | HOMO | | | 2.0000 | | HOMO-1 | | | 2.0000 | | HOMO-2 | | | 1.0000 |
| | T_7 | HOMO | | | 1.0000 | | HOMO-1 | | | 2.0000 | | HOMO-2 | | | 2.0000 | | HOMO-3 | | | 1.0000 |
|
|
