Table B.1
Vertical excitation energies Eexc in electronvolts for singlet and triplet states of C60 and the corresponding branching fractions from the present multichannel Landau-Zener model calculations. The excitation energies are calculated using time-dependent density functional theory (TD-DFT) with the PBE0 functional and the 6-311++G(d,p) basis set. Note that the excitation energies are shifted by +0.15 eV in the Landau-Zener model calculations, and the branching fractions are calculated at a collision energy of 100meV, where the total MN cross section is 5.33 × 10−13 cm2.
| Singlet states | Triplet states | |||
|---|---|---|---|---|
| State | Eexc (eV) | branching fractions | Eexc (eV) | branching fractions |
| 1 | 0 | 0.00 | 1.50 | 3.88 × 10−3 |
| 2 | 2.14 | 2.16 × 10−3 | 1.93 | 6.07 × 10−3 |
| 3 | 2.32 | 2.70 × 10−3 | 1.97 | 6.24 × 10−3 |
| 4 | 3.3 | 1.33 × 10−2 | 2.07 | 6.99 × 10−3 |
| 5 | 3.38 | 1.60 × 10−2 | 2.44 | 1.13 × 10−2 |
| 6 | 3.54 | 2.10 × 10−2 | 2.85 | 2.07 × 10−2 |
| 7 | 3.59 | 2.30 × 10−2 | 3.04 | 2.90 × 10−2 |
| 8 | 3.62 | 2.55 × 10−2 | 3.33 | 5.24 × 10−2 |
| 9 | 3.63 | 2.90 × 10−2 | 3.45 | 6.77 × 10−2 |
| 10 | 3.67 | 3.21 × 10−2 | 3.48 | 7.59 × 10−2 |
| 11 | 3.68 | 3.81 × 10−2 | 3.6 | 9.23 × 10−2 |
| 12 | 3.75 | 3.88 × 10−2 | 3.7 | 9.37 × 10−2 |
| 13 | 4.14 | 1.72 × 10−3 | 3.71 | 0.107 |
| 14 | 4.21 | 5.61 × 10−4 | 3.79 | 9.52 × 10−2 |
| 15 | 4.31 | 7.06 × 10−5 | 3.9 | 5.74 × 10−2 |
| 16 | 4.43 | 2.45 × 10−6 | 4.01 | 2.43 × 10−2 |
| 17 | 4.54 | 2.67 × 10−8 | 4.13 | 5.90 × 10−3 |
| 18 | 4.6 | 1.83 × 10−11 | 4.34 | 1.02 × 10−4 |
| 19 | 4.62 | 0.00 | 4.35 | 7.94 × 10−5 |
| 20 | 4.63 | 0.00 | 4.38 | 3.72 × 10−5 |
| 21 | 4.72 | 0.00 | 4.39 | 2.71 × 10−5 |
| 22 | 4.76 | 0.00 | 4.42 | 1.02 × 10−5 |
| 23 | 4.46 | 2.58 × 10−6 | ||
| 24 | 4.51 | 3.47 × 10−7 | ||
| 25 | 4.59 | 1.90 × 10−10 | ||
| 26 | 4.68 | 0.00 | ||
| 27 | 4.69 | 0.00 | ||
| 28 | 4.71 | 0.00 | ||
| 29 | 4.75 | 0.00 | ||
| 30 | 4.77 | 0.00 | ||
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