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• W2023802662 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." @default.
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• W2023802662 date "1975-02-15" @default.
• W2023802662 modified "2023-09-25" @default.
• W2023802662 title "Coordination number for the Li+–F− ion pair in water" @default.
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• W2023802662 doi "https://doi.org/10.1063/1.430596" @default.
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