Abstract
Ab initio molecular orbital calculations using the STO3-21G basis set has been carried out for the cluster series Na + n , Na n , and Na − n (wheren=2–7). The basis set is shown to be reliable compared with more extensive basis sets at the Hartree-Fock level. Thirty-one optimized structures are reported and discussed, many of which (especially for the anions) have not been considered. The STO3-21G//STO3-21G calculations suggest that for most of the species the optimum geometries are planar. In particular, the optimized structures for the anionic species should provide a starting point for more sophisticated configuration interaction calculations.
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Wang, F., Wright, N. & von Nagy-Felsobuki, E.I. The electronic structure of small sodium clusters. J Clust Sci 3, 229–246 (1992). https://doi.org/10.1007/BF00702885
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DOI: https://doi.org/10.1007/BF00702885