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Among polycyclic aromatic hydrocarbons, pyrene is widely used as an opticalprobe thanks to peculiar ultraviolet absorption and infrared emission features.Interestingly, this molecule is also an abundant component of the interstellarmedium, where it is detected via its unique spectral fingerprints. In thiswork, we present a comprehensive first-principles study on the electronic andvibrational response of pyrene and its cation to ultrafast, coherent pulses inresonance with their optically active excitations in the ultraviolet region.The analysis of molecular symmetries, electronic structure, and linear opticalspectra is used to interpret transient absorption spectra and kinetic energyspectral densities computed for the systems excited by ultrashort laser fields.By disentangling the effects of the electronic and vibrational dynamics via\textit{ad hoc} simulations with stationary and moving ions, and, in specificcases, with the aid of auxiliary model systems, we rationalize that the nuclearmotion is mainly harmonic in the neutral species, while strong anharmonicoscillations emerge in the cation, driven by electronic coherence. Our resultsprovide additional insight into the ultrafast vibronic dynamics of pyrene andrelated compounds and set the stage for future investigations on more complexcarbon-conjugated molecules.

Laser-Induced Electronic and Vibronic Dynamics in the Pyrene Molecule and its Cation