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

Wiedemair, Martin J.; Weiss, Alexander K. H. and 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

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.

• Item Type: Journal article
• Form of publication: Publisher's Version
• Faculties: Chemistry and Pharmacy
• Subjects: 500 Science > 540 Chemistry
• ISSN: 1463-9076
• Alliance/National Licence: This publication is with permission of the rights owner freely accessible due to an Alliance licence and a national licence (funded by the DFG, German Research Foundation) respectively.
• Language: English