Research Article
Mechanisms of Laser-Induced Reactions of Stacked Benzene Molecules: A Semiclassical Dynamics Simulation and CASSCF Calculation
Figure 6
Snapshots taken from the simulation of two stacked benzene molecules at (a) 0, (b) 350, (c) 790, (d) 930, (e) 960, and (f) 1100 fs. The molecule at the top is subjected to the irradiation of a 25 fs (fwhm) laser pulse with a fluence of 43.26 J·m−2 and photon energy of 4.7 eV. This trajectory results in the breaking of C1 bond and is briefly defined as Case 2.
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