Energetics of Reaction of Al3+ with O2− in an Alkali Halide Environment: Comparisons of ab initio Molecular Orbital Calculations with Molten Salt Data

Abstract

Ab initio molecular orbital calculations of the structures and energies of , , , and are presented. These molecules were chosen so as to approximate Al3+ and O2− in a molten salt environment. Calculated energies for vapor‐phase reactions involving oxide addition to are consistent with experimental data from molten halide melts. Comparison is also made between the quantum mechanical calculations and results from simple coulomb models.