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Wiedemair, Martin J.; Weiss, Alexander K. H.; Rode, Bernd M. (21. February 2014): Ab initio quantum mechanical simulations confirm the formation of all postulated species in ionic dissociation. In: Physical Chemistry Chemical Physics, Vol. 16, No. 16: pp. 7368-7376




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.