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.
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