Constraint Trajectory Surface-Hopping Molecular Dynamics Simulation of the Photoisomerization of Stilbene

Table 2

Branching ratios (numbers in parentheses are calculated from Landau-Zener formula) for cis-to-trans and trans-to-cis isomerizations at one-bond flip conical intersection (OBF-CI).

OBF-CI^a	Initial from cis-area		Initial from trans-area
Number of trajectories	Cis-area (%)	Trans-area (%)	Trans-area (%)	Cis-area (%)
100	46 (45)	54 (55)	46 (46)	54 (54)
500	35.4 (35.4)	64.6 (64.6)	47 (50)	53 (50)
1000	33 (36)	67 (64)	47 (49)	52.6 (50.7)
2000	33.4 (37)	66.6 (63)	47.8 (48.4)	52.2 (51.6)
Exp.^b	50	50	50	50

 ^aTotal energy of each classical trajectory is set up to the vertical excitation energy 4.45 eV at cis-area and 4.11 eV at trans-area.
^bReferences [59, 61].