Table 5. Vertical excitation energies to the low-lying electronic states (in eV) computed with MRCI/CASSCF/AVTZ.
| CH 3CO a | CH 2CHO b | CH 3COCH 2 c | ||||||
|---|---|---|---|---|---|---|---|---|
| Calc. | Previous works | Calc. | Previous works | Calc. | ||||
| X 2A’ | 0.0 | - | X 2A” | 0.0 | X 2A” | 0.0 | ||
| A 2A” | 2.4 | 2.33
29
2.6 39 |
A 2A’ | 1.4 | 1.0 26, 33, 34 | A 2A’ | 2.2 | |
| B 2A’ | 6.2 | 5.8
30
(4.4-5.2) 31 4.9 39 |
B 2A” | 4.4 | 3.57
22–
25,
33,
35,
36
3.4 40 |
a 4A’ | 5.0 | |
| a 4A” | 6.3 | a 4A’ | 4.9 | B 2A” | 5.7 | 3.4
37,
38
3.5 40 |
||
| b 4A’ | 6.7 | C 2A’ | 5.4 | b 4A” | 6.4 | |||
| C 2A” | 7.0 | 6.7 39 | b 4A” | 7.2 | C 2A’ | 6.8 | ||
a) 29 Visible Absorption Spectrum; 30; Flash photolysis and kinetic spectroscopy; 31 Ultraviolet spectrum ; 39 MR(SD)CI calculations;
b) 22– 25, 36 Laser induced fluorescence; 26, 34 Photoelectron spectroscopy; 33 Photochemical modulation spectroscopy; 35 Photodissociation spectroscopy; 40 MRCISD+Q/cc-pVDZ