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

Abstract

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.