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

Table 1

The coefficients in (1) for two-dimensional 𝑆₀ and 𝑆₁ PESs around one-bond flip conical intersection (OBF-CI) (𝑐₀∼𝑐₃₂ in units of eV) [33].

Index	𝑎1	𝑏1	𝑐0	𝑐1	𝑐2
𝑆0	35	3.5	0.495231	364.2436	166.2537
𝑆1	39	3.9	−0.52219	256.2847	−18.8715
Index	𝑐3	𝑐4	𝑐5	𝑐6	𝑐7
𝑆0	−63.2233	−228.305	−12.7773	25.79321	−3.78713
𝑆1	−74.255	−85.6398	−4.51131	16.61385	−1.65933
Index	𝑐8	𝑐9	𝑐10	𝑐11	𝑐12
𝑆0	−3.97288	9.467412	106.3829	−36.167	−72.9472
𝑆1	−2.44485	−219.158	171.3529	98.32809	−110.789
Index	𝑐13	𝑐14	𝑐15	𝑐16	𝑐17
𝑆0	5.205437	−0.08421	−4.58729	5.134825	3.857498
𝑆1	9.156298	−4.96308	−1.1299	0.059523	4.654567
Index	𝑐18	𝑐19	𝑐20	𝑐21	𝑐22
𝑆0	−6.20916	0.171133	2.090849	−538.156	−56.4412
𝑆1	−1.20414	−1.73863	0.658395	−277.529	87.56788
Index	𝑐23	𝑐24	𝑐25	𝑐26	𝑐27
𝑆0	254.7531	157.3086	17.19558	−58.19	−8.161
𝑆1	112.7934	47.53832	−7.42468	−41.5302	7.965267
Index	𝑐28	𝑐29	𝑐30	𝑐31	𝑐32
𝑆0	7.267131	4.132838	−3.08607	1.734321	0.088946
𝑆1	1.25399	3.375719	−0.42815	−0.71119	−0.09718