Table 2 Predicted excited States of PFOA molecule by TDDFT calculation.
S | Excitation energy (nm) | Fa | Transition |
|---|---|---|---|
1 | 216.25 | 0.00090 | HOMO-1→LUMO (48.4%) HOMO→LUMO (27.8%) HOMO-1→LUMO + 2 (12.2%) HOMO→LUMO + 2 (5.5%) |
2 | 213.33 | 0.03080 | HOMO→LUMO (51.7%) HOMO-1→LUMO (25.6%) HOMO→LUMO + 2 (9.7%) HOMO-1→LUMO + 2 (6.6%) |
3 | 183.79 | 0.01210 | HOMO→LUMO + 1 (68.9%) HOMO-2→LUMO (13.1%) HOMO→LUMO + 2 (6.0%) HOMO→LUMO (5.4%) |
4 | 176.56 | 0.02380 | HOMO-1→LUMO + 1 (44.2%) HOMO-2→LUMO (32.4%) HOMO→LUMO + 1 (10.5%) HOMO-1→LUMO + 2 (5.1%) |
5 | 176.31 | 0.03500 | HOMO-2→LUMO (50.1%) HOMO-1→LUMO + 1 (36.5%) HOMO-1→LUMO (5.4%) |
6 | 169.95 | 0.03280 | HOMO→LUMO + 2 (65.4%) HOMO→LUMO (11.3%) HOMO→LUMO + 1 (11.0%) |
7 | 167.58 | 0.00940 | HOMO-2→LUMO + 1 (78.0%) HOMO-1→LUMO + 2 (9.9%) |
8 | 166.70 | 0.01680 | HOMO-2→LUMO + 1 (85.5%) HOMO-1→LUMO + 2 (8.7%) |
9 | 152.89 | 0.05430 | HOMO-2→LUMO + 2 (78.0%) HOMO→LUMO + 3 (9.9%) |
10 | 147.99 | 0.02900 | HOMO→LUMO + 3 (63.7%) HOMO-2→LUMO + 2 (8.0%) HOMO-1→LUMO + 3 (7.8%) |
11 | 144.96 | 0.01080 | HOMO-1→LUMO + 3 (80.4%) HOMO→LUMO + 3 (6.8%) |
12 | 143.04 | 0.15260 | HOMO-3→LUMO (77.7%) HOMO→LUMO + 6 (6.6%) HOMO→LUMO + 4 (6.3%) |
13 | 150.98 | 0.01880 | HOMO-1→LUMO + 6 (25.6%) HOMO-1→LUMO + 4 (23.1%) HOMO-2→LUMO + 3 (14.7%) HOMO→LUMO + 5 (8.6%) HOMO→LUMO + 6 (7.6%) HOMO→LUMO + 4 (5.5%) |
14 | 140.09 | 0.03220 | HOMO→LUMO + 4 (30.2%) HOMO→LUMO + 6 (26.5%) HOMO-3→LUMO (14.5%) HOMO-1→LUMO + 4 (9.4%) HOMO-1→LUMO + 6 (9.3%) |
15 | 138.50 | 0.01600 | HOMO-2→LUMO + 3 (51.1%) HOMO-2→LUMO + 6 (12.6%) HOMO-3→LUMO + 1 (10.6%) HOMO→LUMO + 5 (8.6%) |
16 | 137.74 | 0.03010 | HOMO-3→LUMO + 1 (82.1%) |
17 | 136.56 | 0.00140 | HOMO→LUMO + 5 (34.5%) HOMO-2→LUMO + 6 (25.0%) HOMO-2→LUMO + 4 (20.7%) HOMO-2→LUMO + 5 (6.8%) |
