Collect. Czech. Chem. Commun. 1981, 46, 2146-2148

Ab initio calculation of the equilibrium constant of the reaction Na + H2O ⇌ NaOH + H

Ivan Kozák and Petr Čársky

INORGA, 040 01 Košice


Theoretical prediction of the equilibrium constant of the title reaction was obtained by a standard statistical-thermodynamic treatment for which all necessary molecular constants were generated by the ab initio SCF calculations. The experimental value at 2 030 K is quantitatively reproduced. Comparison with experiment is also made for geometry parameters and vibrational frequencies of NaOH.