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Issue 16, 2014
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Ab initio quantum mechanical simulations confirm the formation of all postulated species in ionic dissociation

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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.

Graphical abstract: Ab initio quantum mechanical simulations confirm the formation of all postulated species in ionic dissociation

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Publication details

The article was received on 26 Nov 2013, accepted on 21 Feb 2014 and first published on 21 Feb 2014


Article type: Paper
DOI: 10.1039/C3CP54986K
Citation: Phys. Chem. Chem. Phys., 2014,16, 7368-7376
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    Ab initio quantum mechanical simulations confirm the formation of all postulated species in ionic dissociation

    M. J. Wiedemair, A. K. H. Weiss and B. M. Rode, Phys. Chem. Chem. Phys., 2014, 16, 7368
    DOI: 10.1039/C3CP54986K

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