title: Ab initio quantum mechanical simulations confirm the formation of all postulated species in ionic dissociation.
abstract: A single sodium chloride molecule in aqueous solution was simulated by the ab initio quantum mechanical charge field-molecular dynamics (QMCF-MD) approach. During a series of simulations the solvated molecule (CIP), dissociated solvated ions and - most noticeably - a solvent separated ion pair (SSIP) were observed and the structural and dynamical characteristics of these systems were investigated. In addition to a detailed structural analysis of the observed species, vibrational spectra and charge distributions were calculated to elucidate the mechanism of the NaCl dissociation.
authors.affiliation: Department of Theoretical Chemistry, University of Innsbruck, Innrain 80-82, Innsbruck, Austria. bernd.m.rode@uibk.ac.at.
authors.forename: Martin J
authors.initials: MJ
authors.lastname: Wiedemair
authors.forename: Alexander K H
authors.initials: AK
authors.lastname: Weiss
authors.forename: Bernd M
authors.initials: BM
authors.lastname: Rode
mesh_terms: D007477:Ions / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D012965:Sodium Chloride / Q000737:chemistry; D014867:Water / Q000737:chemistry
chemical_list: D007477:Ions; D014867:Water; D012965:Sodium Chloride