We performed ab initio electronic structure calculations on the structures and energetics of the mixed hyperalkaliated hydrogen oxides Li 4 OH, Li 3 NaOH, and Li 2 Na 2 OH. Five equilibrium geometries exist for each complex of Li 4 OH and Li 3 NaOH, and seven minima were located for Li 2 Na 2 OH. The calculated dissociation energies for the possible dissociation pathways are all endothermic. The global minimum structures of the three complexes have C 2V 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.

1997 theory, structure theory, structure C 1000 -003Ab initio Calculations on the Structures and Energetics of Li4OH, Li3NaOH, and Li2Na2OH Isomers.-Ab initio calculations show the existence of five equilibrium geometries for each complex of Li4OH and Li3NaOH and locate seven minima for Li2Na2OH. The global minimum structures have C2v symmetry and contain a Li-H-Li hydrogen-bridged three-centered skeleton. -(LEE, C.-L.; SHEU, M.-J.; SHIE, Y.-S.; WU, D.-H.; HO, J.-J.; J. Phys.