Collect. Czech. Chem. Commun.
1981, 46, 2146-2148
https://doi.org/10.1135/cccc19812146
Ab initio calculation of the equilibrium constant of the reaction Na + H2O ⇌ NaOH + H
Ivan Kozák and Petr Čársky
INORGA, 040 01 Košice
Abstract
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.
