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  • Title: Ab initio quantum mechanical simulations confirm the formation of all postulated species in ionic dissociation.
    Author: Wiedemair MJ, Weiss AK, Rode BM.
    Journal: Phys Chem Chem Phys; 2014 Apr 28; 16(16):7368-76. PubMed ID: 24623175.
    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.
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