Table 4. Calculated Dominant Vertical Excitation Energies (TD-DFT/B3LYP/aug-cc-pVDZ) and Oscillator Strengths of C2H5NO2, Compared Where Possible with the Corresponding Experimental Data and Other Work in the Literature (Energies in eV)a.
| nitroethane
(C2H5NO2) |
|||||
|---|---|---|---|---|---|
| state | E (eV) | fL | dominant excitations | Eexp. (eV)b | cross-section (Mb) |
| X̃ 1A′ | |||||
| 2 1A″ | 4.605 | 0.00006 | π*(5a″) ← n̅O/σCN(15a′) (99%) | 4.550 | 0.04 |
| 2 1A′ | 6.789 | 0.11079 | π*(5a″) ← π(4a″) (86%) | 6.256 | 16.10 |
| 5 1A′ | 7.480 | 0.06883 | π*(5a″) ← nO/σCH(3a″) (70%) + 3s(17a′) ← n̅O/σCN(15a′) (20%) | 7.847 | 7.76 |
| 7 1A′ | 8.087 | 0.02867 | 3s(19a′) ← n̅O(16a′) (74%) + 3s(18a′) ← n̅O/σCN(15a′) (20%) | 8.271 | 11.48 |
| 12 1A′ | 9.129 | 0.01501 | 4s/3py/3pz(20a′) ← n̅O (16a′) (81%) | 8.725 | 18.60 |
| 17 1A′ | 9.664 | 0.05147 | π*(5a″) ← π(2a″) (29%) + 3s(17a′) ← n̅O/σCC(14a′) (49%) | 9.44(6) | 22.54 |
| 19 1A′ | 9.754 | 0.14702 | 3s(17a′) ← n̅O/σCC(14a′) (48%) + π*(5a″) ← π(2a″) (24%) + 4s(21a′) ← n̅O/σCN(15a′) (11%) | 9.54(5) | 22.87 |
a
See text for details.
b
The last decimal of the energy value is given in parentheses for these less-resolved features.