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«Spatial Structure and Energy Correlations of Lithium Hydride Isomeric Nanoparticles»
425–432 (2008)

PACS numbers: 31.15.Ar, 61.46.+w, 61.50.Lt, 61.66.Fn, 71.15.Nc, 71.70.Ch

A way is proposed to determine the bulk properties of ionic crystals with NaCl-like structure, basing on analysis of the properties of their cluster models. Calculations of the total energy for lithium hydride are carried out within the non-empirical quantum-chemical Hartree–Fock method with use of 6–31G basis set. The calculated crystal cohesion energy agrees well with the experimental one.

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