About cookies on this site Our websites require some cookies to function properly (required). In addition, other cookies may be used with your consent to analyze site usage, improve the user experience and for advertising. For more information, please review your options. By visiting our website, you agree to our processing of information as described in IBM’sprivacy statement. To provide a smooth navigation, your cookie preferences will be shared across the IBM web domains listed here.
Publication
The Journal of Chemical Physics
Paper
Coordination number for the Li+-F- ion pair in water
Abstract
A cluster of 200 molecules of water containing the Li+-F- ion pair has been studied using Monte Carlo techniques. Two temperatures (T=298 and 500°K) and three different distances for the Li+-F- separation [R(Li-F)=2.0, 6.0, and 10.0 Å] have been considered. The water-water potential is obtained from quantum-mechanical Hartree-Fock-type computations corrected by inclusion of dispersion forces; the ion-water potential has been obtained from Hartree-Fock computations for the Li +-F--H2O complex. The Monte Carlo simulation provides reproducible information on the cluster shape, on the cluster structure, and on the coordination numbers for the Li+ cation and the F- anion, when in presence of one another. Copyright © 1975 American Institute of Physics.