title: Excited state dynamics in SO2. III. An ab initio quantum study of single- and multi-photon ionization.
abstract: We present an ab initio quantum study of the photoelectron spectra of sulfur dioxide, based on wavepacket propagations on manifolds of ionic, and excited/Rydberg states. We obtain excellent agreement for two different cases. First, the one photon ionization case where we can reproduce all details of the experimental spectrum and demonstrate the influence of the conical intersection between two of the ionic states. Then the multiphoton ionization regime, in which the dynamics of the wave packet on the two lowest singlet states is directly mapped in the spectra via a pump-probe scheme, as proposed in the experimental companion paper [I. Wilkinson et al., J. Chem. Phys. 140, 204301 (2014)].
authors.affiliation: Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany.
authors.forename: Camille
authors.initials: C
authors.lastname: Lévêque
authors.affiliation: Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany.
authors.forename: Horst
authors.initials: H
authors.lastname: Köppel
authors.affiliation: Sorbonne Universités, UPMC Univ. Paris 06, Laboratoire de Chimie Physique-Matière et Rayonnement, UMR 7614, 11 Rue Pierre et Marie Curie, 75231 Paris Cedex 05, France.
authors.forename: Richard
authors.initials: R
authors.lastname: Taïeb