Research Article
Constraint Trajectory Surface-Hopping Molecular Dynamics Simulation of the Photoisomerization of Stilbene
Table 1
The coefficients in (
1) for two-dimensional
and
PESs around one-bond flip conical intersection (OBF-CI) (
in units of eV) [
33].
| Index | | | | | |
| | 35 | 3.5 | 0.495231 | 364.2436 | 166.2537 | | 39 | 3.9 | −0.52219 | 256.2847 | −18.8715 |
| Index | | | | | |
| | −63.2233 | −228.305 | −12.7773 | 25.79321 | −3.78713 | | −74.255 | −85.6398 | −4.51131 | 16.61385 | −1.65933 |
| Index | | | | | |
| | −3.97288 | 9.467412 | 106.3829 | −36.167 | −72.9472 | | −2.44485 | −219.158 | 171.3529 | 98.32809 | −110.789 |
| Index | | | | | |
| | 5.205437 | −0.08421 | −4.58729 | 5.134825 | 3.857498 | | 9.156298 | −4.96308 | −1.1299 | 0.059523 | 4.654567 |
| Index | | | | | |
| | −6.20916 | 0.171133 | 2.090849 | −538.156 | −56.4412 | | −1.20414 | −1.73863 | 0.658395 | −277.529 | 87.56788 |
| Index | | | | | |
| | 254.7531 | 157.3086 | 17.19558 | −58.19 | −8.161 | | 112.7934 | 47.53832 | −7.42468 | −41.5302 | 7.965267 |
| Index | | | | | |
| | 7.267131 | 4.132838 | −3.08607 | 1.734321 | 0.088946 | | 1.25399 | 3.375719 | −0.42815 | −0.71119 | −0.09718 |
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