Fig. 4: Temporal evolution of the simulated trajectories in several nuclear degrees of freedom.
Panel a shows the evolution of the (C3–C4) distance in the excited state (S1, blue) and the ground state (S0, black). Additionally, the time-dependent population of S0 is plotted (pink). Bond dissociation, i.e. ring-opening, happens directly after internal conversion from S1 to S0. The atom labeling is shown in the inset. Panel b shows the time-dependent expectation value of the projection of the simulated nuclear wavepacket evolution in S1 onto the conrotatory planarization coordinate ɸ (blue). The coordinate is defined in the inset and represents the conrotatory addition of the angles between the plane defined by the (C3) CH2 group (\(\vec{{{{{{{\boldsymbol{\nu }}}}}}}_{{{{{{\bf{2}}}}}}}}\)) and the plane defined by the C1, C2, and C3 carbons (\(\vec{{{{{{{\boldsymbol{\nu }}}}}}}_{{{{{{\bf{1}}}}}}}}\), purple plot), and between the planes defined by the (C4) CH2 group (\(\vec{{{{{{{\boldsymbol{\nu }}}}}}}_{{{{{{\bf{4}}}}}}}}\)) and the plane defined by the C4, C5, and C10 carbons (\(\vec{{{{{{{\boldsymbol{\nu }}}}}}}_{{{{{{\bf{3}}}}}}}}\), green curve), respectively. The corresponding projections onto a conrotatory deplanarization coordinate ψ (blue) are plotted in panel (c). The coordinate is defined in the inset and represents the conrotatory addition of the angles of the planes defined by the C1, C2, and C3 carbons (\(\vec{{{{{{{\boldsymbol{\nu }}}}}}}_{{{{{{\bf{1}}}}}}}}\), purple curve) and the C4, C5, and C10 carbons (\(\vec{{{{{{{\boldsymbol{\nu }}}}}}}_{{{{{{\bf{2}}}}}}}}\), green curve) with respect to a common plane defined by the C1, C6, C9, and C5 (\(\vec{{{{{{{\boldsymbol{\nu }}}}}}}_{{{{{{\bf{3}}}}}}}}\)).
