Abstract
Noncanonical localized Hartree―Fock orbitals of the O2- ion in the MgO crystal are calculated with the help of a special variational procedure whose variational parameters are transferred from the wave function to the confining potential simulating the crystal environment. The cluster expansion for the crystal energy is employed, and summation over the crystal is performed up to convergence. This procedure makes it possible to naturally incorporate the interionic correlation. The cohesive characteristics of MgO calculated in the present paper are in good agreement with the experiment. Bibliography: 22 titles.
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Abarenkov, I.V., Antonova, I.M. Oxygen in the MgO Crystal. A Local Approach. Journal of Mathematical Sciences 115, 1898–1909 (2003). https://doi.org/10.1023/A:1022627207943
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DOI: https://doi.org/10.1023/A:1022627207943