Fig. 2.

Analysis of the Z → E photochemical reaction path. (A) Change in CASSCF/6–31G*/AMBER S₀ → S₁ (diamonds), S₀ → S₂ (triangles), and S₀ → S₃ (squares) oscillator strengths. (B) CASPT2//CASSCF/6–31G*/AMBER S₀ (diamonds), S₁ (squares) energy profiles along the Z → E S₀ relaxation path computed with a fixed solvent shell and starting at Z–CI–1. (C) Simulation of the population dynamics along a 2D-model of the S₁ energy surface. The arrow indicates the initial direction of the gradient. The values in parentheses refer to the kinetic-energy component along the torsion (i.e., isomerization) mode.