Carla Roetti, Enrico Clementi
The Journal of Chemical Physics
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.
Carla Roetti, Enrico Clementi
The Journal of Chemical Physics
Enrico Clementi, Herbert Popkie
The Journal of Chemical Physics
George C. Lie, Enrico Clementi
The Journal of Chemical Physics
Enrico Clementi, J.N. Gayles
The Journal of Chemical Physics