Table 2.
Summary of Per low lying electronic excited states. Abbreviation: 2-MTHF= 2-methyltetrahydrofuran. Values are given in wave numbers or in nm (in brackets).
| S1 | S2 | (S3) | Notes | ||
|---|---|---|---|---|---|
| TDDFT/TDA [26] |
18224 (549) Ag |
19461 (514) Bu |
21360 (468) ICT |
Full optimized structure | |
| TDDFT/TDA [26] |
16394 (610) Ag |
18597 (538) ICT |
19211 (521) Bu |
From Per 611 structure | |
| MNDO-PSDCI [25] |
15809 (633) Ag- |
19277 (519) Bu+ |
22584 (443) Bu- |
||
| TD-SVWN [27] |
16696 (599) |
17986 (556) |
|||
| Experimental [16] |
0-0 0-1 0-2 |
19060 (525) 19980 (501) 20120 (497) 20550 (487) 21390 (467) 21730 (460) 22070 (453) |
In 2-MTHF | ||