Related Experiment Video
Updated: May 2, 2026

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
Published on: June 8, 2022
Ab initio quantum mechanical simulations confirm the formation of all postulated species in ionic dissociation
Martin J Wiedemair1, Alexander K H Weiss, Bernd M Rode
1Department of Theoretical Chemistry, University of Innsbruck, Innrain 80-82, Innsbruck, Austria. bernd.m.rode@uibk.ac.at.
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.
More Related Videos
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
06:37Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Related Concept Videos
Ionic Association
Ionic Bonding and Electron Transfer
Formation of Complex Ions
Ions as Acids and Bases
Salts are ionic compounds composed of cations and anions, either of which may be capable of undergoing an acid or base ionization reaction with water. Aqueous salt solutions, therefore, may be acidic, basic, or neutral, depending on the relative acid-base strengths of the salt’s constituent ions. For example, dissolving the ammonium chloride in water results in its dissociation, as described by the equation:
Complexation Equilibria: Overview
The equilibrium constant of the complexation reaction is represented as the formation constant...
Intermolecular Forces