A simple model of solvation within the m
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J.Oakey Noell; Keiji Morokuma
📂
Article
📅
1975
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Elsevier Science
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English
⚖ 496 KB
A simple model of salvation within the molecular orbital method is proposed whereby the efiect of solvent molecuies is simulated by the inclusion of fractional point charges at the solvent atomic centers. The method is applied to three salvation problems: the hydr;ltion of Li+ and F-nnd the solvztio