AB initio studies of chemical equilibria. III. SCF and CEPA calculations of the equilibrium constants of the reactions C2H2 + OH- ⇌C2H- + H2O and Li + H2O⇌LiOH + H

Lischka Hans, Čarsky Petr, Zahradník Rudolf

Research output: Contribution to journalArticlepeer-review

Abstract

Theoretical prediction is made for the equilibrium constants of the two title reactions. A standard statistical-thermodynamic treatment was performed for which the necessary molecular constants were generated by the ab initio SCF and CEPA calculations. Comparison is made with experiment, and origin of errors in the computed equilibrium constants is discussed.

Original languageEnglish
Pages (from-to)19-27
Number of pages9
JournalChemical Physics
Volume25
Issue number1
DOIs
StatePublished - Oct 1 1977

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