Figure 3: Multi-electronic ADC(3) and non-adiabatic MCTDH propagation calculations performed on naphthalene. | Nature Communications

Figure 3: Multi-electronic ADC(3) and non-adiabatic MCTDH propagation calculations performed on naphthalene.

From: XUV excitation followed by ultrafast non-adiabatic relaxation in PAH molecules as a femto-astrochemistry experiment

Figure 3

(a) Zoom of the ADC spectrum in the relevant high energy range, indicating the nine ionic states selected as initial states for the non-adiabatic dynamics simulations (the same colour code indicated in the inset is used in the other parts of the figure). (b) Cut through the multidimensional potential energy surface along the normal coordinate of the symmetric inter-ring C=C stretching mode Q7 (see inset), for the nine selected electronic states. The seams (dashed circle) are all located close to the equilibrium geometry (dashed line) and the high complexity of their multidimensional topology governs the depopulation dynamics. (c,d) Time-dependent evolution of the diabatic population of the electronic states when beginning with population=1 in the B1u (19.7 eV) and B3g (16.7 eV) states, calculated using the MCTDH method.

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