Volume 67, 1971

Molecular orbital studies if ion hydration. Part 3.—Ion-solvent interaction

Abstract

The influence of Li+, Na+ and NH+4 ions on hydrogen bonding of near and distant water molecules has been studied by the CNDO/2 method, and the ion-molecule interactions have been assessed in terms of partitioned energies. A distinction between alkali metal ions and substituted ammonium ions is proposed. The gas-phase hydration of alkali metal ions has been shown not to occur by simple cage formation.

Article information

Article type
Paper

Trans. Faraday Soc., 1971,67, 1219-1225

Molecular orbital studies if ion hydration. Part 3.—Ion-solvent interaction

R. E. Burton and J. Daly, Trans. Faraday Soc., 1971, 67, 1219 DOI: 10.1039/TF9716701219

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