Abstract
Ab initio calculations using a variety of basis sets and including electron correlation via the MP3 method are reported for HCP and FCP and their positive ions. Comparisons are made with the available experimental data.
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N.F.C.R Postgraduate Student.
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Thomson, C., Ellam, P. The electronic structures of HCP and FCP: A comparison of the results of SCF calculations with several different basis sets, and the inclusion of electron correlation. Theoret. Chim. Acta 62, 81–86 (1982). https://doi.org/10.1007/BF00551055
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DOI: https://doi.org/10.1007/BF00551055