title: Nuclear dynamics during the resonant Auger decay of water molecules.
abstract: The resonant Auger decay of water molecules is investigated. Here, the excitation process, the motion of the nuclei, and the decay of the resonantly excited state take place on the same (femtosecond) time scale. Therefore, a multistep picture is not suitable. Instead, the nuclear wave packet at each instant of time is a result of several competing and interfering contributions. The resonant Auger decay of water is simulated and its dynamics is studied in detail. An analysis of the final vibrational distribution is given. The multiconfiguration time-dependent Hartree method is used to study the intricate multidimensional dynamics. The potential energy surfaces have been calculated using a multireference configuration interaction method.
authors.affiliation: Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, INF 229, D-69120 Heidelberg, Germany. matthis.eroms@pci.uni-heidelberg.de
authors.forename: Matthis
authors.initials: M
authors.lastname: Eroms
authors.forename: Oriol
authors.initials: O
authors.lastname: Vendrell
authors.forename: Martin
authors.initials: M
authors.lastname: Jungen
authors.forename: Hans-Dieter
authors.initials: HD
authors.lastname: Meyer
authors.forename: Lorenz S
authors.initials: LS
authors.lastname: Cederbaum
mesh_terms: D003198:Computer Simulation; D055668:Photochemical Processes; D013057:Spectrum Analysis; D013499:Surface Properties; D014732:Vibration; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water