ChemInform Abstract: Ab initio Calculations on the Structures and Energetics of Li4OH, Li3NaOH, and Li2Na2OH Isomers

We performed ab initio electronic structure calculations on the structures and energetics of the mixed hyperalkaliated hydrogen oxides Li4OH, Li3NaOH, and Li2Na2OH. Five equilibrium geometries exist for each complex of Li4OH and Li3NaOH, and seven minima were located for Li2Na2OH. The calculated dissociation energies for the possible dissociation pathways are all endothermic. The global minimum structures of the three complexes have C2v symmetry and contain a hydrogen-bridged, Li−H−Li, three-centered skeleton. We also investigated the charge redistribution within these complexes in their ionic forms. The energetic factors governing the construction of the equilibrium structures and their bonding properties are analyzed.