AB Initio calculations of thermodynamic parameters of lithium, sodium and potassium peroxides

Using a linear combination of atomic orbitals within the CRYSTAL09 software code, the oscillation frequencies of the atoms of lithium, sodium, and potassium peroxides are calculated. In a quasiharmonic approximation of the Debye model, the thermodynamic potentials, entropy, thermal capacity, and the coefficient of thermal expansion are calculated, and their dependence on pressure and temperature is investigated. Using sodium peroxide as an example, the critical point for the sublimation process is found.