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

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...

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Bibliographic Details
Published in:	Physical chemistry chemical physics : PCCP Vol. 16; no. 16; p. 7368
Main Authors:	Wiedemair, Martin J, Weiss, Alexander K H, Rode, Bernd M
Format:	Journal Article
Language:	English
Published:	England 01-01-2014
Subjects:	Ions - chemistry Molecular Dynamics Simulation Quantum Theory Sodium Chloride - chemistry Water - chemistry
Online Access:	Get more information
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Summary:	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.
ISSN:	1463-9084
DOI:	10.1039/c3cp54986k