title: Time-dependent quantum simulation of coronene photoemission spectra.
abstract: Photoelectron spectroscopy is usually described by a simple equation that relates the binding energy of the photoemitted electron, Ebinding, its kinetic energy, Ekinetic, the energy of the ionizing photon, Ephoton, and the work function of the spectrometer, ϕ, Ebinding = Ephoton - Ekinetic - ϕ. Behind this equation there is an extremely rich physics, which we describe here using as an example a relatively simple conjugated molecule, namely coronene. The theoretical analysis of valence band and C1s core level photoemission spectra showed that multiple excitations play an important role in determining the intensities of the final spectrum. An explicit, time-evolving model is applied, which is able to count all possible photo-excitations occurring during the photoemission process, showing that they evolve on a short time-scale, of about 10 fs. The method reveals itself to be a valid approach to reproduce photoemission spectra of polycyclic aromatic hydrocarbons (PAHs).
authors.affiliation: Dipartimento di Chimica "G. Ciamician", Università di Bologna, V. F. Selmi 2, I-40126 Bologna, Italy. angela.acocella3@unibo.it.
authors.forename: Angela
authors.initials: A
authors.lastname: Acocella
authors.affiliation: CNR-IOM Lab TASC, ss. 14 km 163,5, Basovizza, I-34149 Trieste, Italy.
authors.forename: Monica
authors.initials: M
authors.lastname: de Simone
authors.affiliation: Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, NL-9747AG Groningen, The Netherlands.
authors.forename: Fabrizio
authors.initials: F
authors.lastname: Evangelista
authors.affiliation: CNR-ISM, uos Trieste, ss.14 km 163,5 Basovizza, I-34139 Trieste, Italy.
authors.forename: Marcello
authors.initials: M
authors.lastname: Coreno
authors.affiliation: Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, NL-9747AG Groningen, The Netherlands.
authors.forename: Petra
authors.initials: P
authors.lastname: Rudolf
authors.affiliation: Dipartimento di Chimica "G. Ciamician", Università di Bologna, V. F. Selmi 2, I-40126 Bologna, Italy. angela.acocella3@unibo.it.
authors.forename: Francesco
authors.initials: F
authors.lastname: Zerbetto