A b i n i t i o geometry and vibrational frequencies for lithium peroxide

The minimum energy geometry of lithium peroxide (Li2O2) was found to be of D2h symmetry. The O–O bond distance was computed to be very nearly the same as in hydrogen peroxide, and the O–Li–O angle to be 51.3°. The vibrational frequencies were calculated by distorting the molecule according to the desired internal coordinate. The frequencies and force constants are compared with available experimental data. The ionic nature of the bonding is supported by a Mulliken population analysis.