title: Ultrafast molecular dissociation of water in ice.
abstract: Using x-ray emission and photoemission spectroscopies to measure the occupied valence levels in a thin crystalline ice film, we resolve the ionization-induced dissociation of water in ice on a femtosecond time scale. Isotope substitution confirms proton transfer during the core-hole lifetime in spite of the nonresonant excitation. Through ab initio molecular dynamics on the core-ionized state, the dissociation and spectrum evolution are followed at femtosecond intervals. The theoretical simulations confirm the experimental analysis and allow for a detailed study of the dissociative reaction path.
authors.affiliation: Department of Physics, AlbaNova, Stockholm University, S 106 91 Stockholm, Sweden.
authors.forename: B
authors.initials: B
authors.lastname: Brena
authors.forename: D
authors.initials: D
authors.lastname: Nordlund
authors.forename: M
authors.initials: M
authors.lastname: Odelius
authors.forename: H
authors.initials: H
authors.lastname: Ogasawara
authors.forename: A
authors.initials: A
authors.lastname: Nilsson
authors.forename: L G M
authors.initials: LG
authors.lastname: Pettersson
mesh_terms: D055592:Biophysical Phenomena; D001703:Biophysics; D003198:Computer Simulation; D006860:Hydrogen Bonding; D007053:Ice; D007700:Kinetics; D008956:Models, Chemical; D008958:Models, Molecular; D014057:Tomography, X-Ray Computed; D014867:Water / Q000737:chemistry*
chemical_list: D007053:Ice; D014867:Water