An ab initio molecular orbital study of Li 2O 2 and LiO 2H

Abstract

An ab initio molecular orbital study, using a Gaussian basis set, of the geometries of Li 2O 2 and LiO 2H is presented. Consistent with the experimental data available, Li 2O 2 is found to have a rhombic structure; the O-Li-O configuration in LiO 2H is found to form an acute triangle. The bonding in these species is discussed to terms of Mulliken population analyses.