LCAO MO SCF calculations on the hydroation of simple ions (LCAO MO sutides on molecular structure V)

H. Lischka, Th Plesser, P. Schuster

Research output: Contribution to journalArticle

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Abstract

CNDO-model calculations on the hydration of monatomic ions Li+, Na+, F-, Cl- were performed. The hydration energies for the smaller ions (Li+ and F-) calculated with coordination number 4 agree well with the experimental data. The calculated energies for Na+ and Cl- are too small. This indicates a coordination number > 4.

Original languageEnglish
Pages (from-to)263-266
Number of pages4
JournalChemical Physics Letters
Volume6
Issue number4
DOIs
StatePublished - Aug 15 1970

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