title: Fragmentation dynamics of doubly charged methionine in the gas phase.
abstract: The dependence of the fragmentation of doubly charged gas-phase methionine (C5H11NO2S) on the electronic-state character of the parent ion is studied experimentally by energy-resolved electron ion-ion coincidence spectroscopy. The parent dication electronic states are populated by Auger transitions following site-specific sulfur 2p core ionization. Two fragmentation channels are observed to be strongly dependent on the electronic states with vacancies in weakly bound molecular orbitals. All-electron calculations are applied to assign doubly charged final states of sulfur 2p core ionized methionine. In addition, the Car-Parrinello method is applied to model fragmentation dynamics of doubly charged methionine molecules with various initial temperatures to understand the typical characteristics of the molecular dissociation and partly to support the interpretation of experimental data.
authors: Department of Physics and Astronomy, University of Turku , FIN-20014 Turku, Finland.
authors: Dang Trinh
authors: DT
authors: Ha
authors: Y
authors: Y
authors: Wang
authors: M
authors: M
authors: Alcamí
authors: E
authors: E
authors: Itälä
authors: K
authors: K
authors: Kooser
authors: S
authors: S
authors: Urpelainen
authors: M A
authors: MA
authors: Huels
authors: E
authors: E
authors: Kukk
authors: F
authors: F
authors: Martín
mesh_terms: D004583:Electrons; D005740:Gases / Q000737:chemistry*; D008715:Methionine / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D005740:Gases; D008715:Methionine