Ab initio predictions of the closest cation-cation and anion-anion short-range interactions, which are not available from semi-empirical fits to experimental data, are presented. The results presented for NaCl, MgO and the fluorides of Li, Na, Ag and Pb show that these modifications overcome the deficiencies of previous calculations. These attractions are shown to be distinct from the contributions to the inter-ionic potentials that arise from that portion of the electron correlation energy which is non-zero solely because of overlap of the ion wavefunctions. Functions are presented for describing the partial quenching, arising from ion wavefunction overlap, of the standard long-range form of the inter-ionic dispersive attractions. ![]() A physically realistic method for describing the non-negligible differences between free and in-crystal ion wavefunctions is described. Relativistic ab initio calculations of inter-ionic potential energies are used to develop a reliable non-empirical method for predicting the properties of ionic solids containing the heaviest ions.
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