LCAOndash;MOndash;SCF calculation of the metalndash;oxygen bonding in the M2O2series: M = Li, Na, and K

摘要

The geometry and infrared active vibrational frequencies of M2O2peroxides (M = Li, Na, and K) have been calculated by the SCF method. The pseudopotential method has also been applied to the case of sodium and potassium peroxides and results of both methods are compared. The nature of the metalndash;molecular oxygen binding and the ability of pseudopotential methods to represent such bonds are discussed.