title: A sodium atom in a large water cluster: electron delocalization and infrared spectra.
abstract: Ab initio molecular dynamics simulations modeling low-energy collisions of a sodium atom with a cluster with more than 30 water molecules are presented. We follow the dynamics of the atom-cluster interaction and the delocalization of the valence electron of sodium together with the changes in the electron binding energy. This electron tends to be shared by the nascent sodium cation and the water cluster. IR spectra of the sodium-water cluster are both computationally and experimentally obtained, with a good agreement between the two approaches.
authors.affiliation: Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic and Center for Biomolecules and Complex Molecular Systems, Prague 6, Czech Republic.
authors.forename: Lukasz
authors.initials: L
authors.lastname: Cwiklik
authors.forename: Udo
authors.initials: U
authors.lastname: Buck
authors.forename: Waldemar
authors.initials: W
authors.lastname: Kulig
authors.forename: Piotr
authors.initials: P
authors.lastname: Kubisiak
authors.forename: Pavel
authors.initials: P
authors.lastname: Jungwirth
mesh_terms: D003198:Computer Simulation; D004579:Electron Transport; D004583:Electrons; D008956:Models, Chemical; D008958:Models, Molecular; D012964:Sodium / Q000737:chemistry*; D013055:Spectrophotometry, Infrared / Q000379:methods*; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water; D012964:Sodium