Abstract
Quasi-harmonic lattice dynamics is developed for ionic molecular crystals, within the framework of the rigid ion approximation. Long-range electrostatic potentials as well as short-range atom–atom interactions are discussed, making extensive use of the Ewald long wave method. A computer program based on this theory has been developed, and phonon calculations have been carried out for phases II and III of solid Na+O2−. The calculated quantities are then compared with experimental data.
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