AB-INITIO CALCULATIONS ON THE STRUCTURES AND ENERGETICS OF LI4OH, LI3NAOH, AND LI2NA2OH ISOMERS

We performed ab initio electronic structure calculations on the struct ures and energetics of the mixed hyperalkaliated hydrogen oxides Li4OH , Li3NaOH, and Li2Na2OH. Five equilibrium geometries exist for each co mplex of Li4OH and Li3NaOH, and seven minima were located for Li2Na2OH . The calculated dissociation energies for the possible dissociation p athways are all endothermic. The global minimum structures of the thre e complexes have C-2v symmetry and contain a hydrogen-bridged, Li-H-Li , three-centered skeleton. We also investigated the charge redistribut ion within these complexes in their ionic forms. The energetic factors governing the construction of the equilibrium structures and their bo nding properties are analyzed.