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

doi:10.1016/0301-0104(77)87061-4

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

Chemistry and Biochemistry

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	19-27
Number of pages	9
Journal	Chemical Physics
Volume	25
Issue number	1
DOIs	https://doi.org/10.1016/0301-0104(77)87061-4
State	Published - Oct 1 1977

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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.",

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AU - Hans, Lischka

AU - Petr, Čarsky

AU - Rudolf, Zahradník

PY - 1977/10/1

Y1 - 1977/10/1

N2 - 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.

AB - 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.

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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

Abstract

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