A theoretical study of the reaction surface for the H2O–Li2O system
- 1 June 1982
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 76 (11) , 5421-5426
- https://doi.org/10.1063/1.442889
Abstract
The reaction surface for the H2O–Li2O system is investigated by ab initio molecular orbital methods. Electron correlation is included by Mo/ller–Plesset perturbation theory calculations to third order. The reaction of H2O wiht Li2O proceeds without any activation to give the cyclic dimer of LiOH. The following 0 K reaction energies are calculated: Li2+H2O→2 LiOH, ΔH°0 = −20.9 kcal/mol, 2 LiOH→Li2(OH)2, ΔH0° = −63.2 kcal/mol, Li2O+H2O→Li2(OH)2, ΔH°0 = −84.1 kcal/mol. These results are in good agreement with the available experimental results.Keywords
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