Computed structures and energetics of ionic neon clusters using DFT correlation corrections
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The structural properties of some of the smaller ionic clusters of neon atoms are examined at the post-Hartree-Fock level using a variety of correlation corrections described within a Density Functional treatment. The results of the calculations, and the physical reliability of the method, are discussed in comparison with earlier theoretical results and with the scanty experimental data. The possible presence of a dimeric ion as the core ionic moiety of all the clusters is indicated by the present treatment which also underlines the weaker binding of the outer “shells” of Ne atoms to the central moiety and the rather marked overall charge localization into the central ionic core of the clusters.
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