The electronic structure of small lithium clusters |
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Authors: | Feng Wang Nick Andriopoulos Neil Wright Ellak I. von Nagy-Felsobuki |
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Affiliation: | (1) Department of Chemistry, University of Newcastle, 2308 Newcastle, N.S.W., Australia |
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Abstract: | Ab initio molecular orbital calculations using the STO-6G and STO6-21G basis sets have been performed for the cluster series Lin+, Lin, and Lin– (wheren=2–7). Thirty-two optimized structures are discussed and reported, many of which (especially for the anionic structures) have not yet been considered. The calculations suggest that for all three species the optimum geometries are planar. Of the two levels of theories that were investigated, STO-6G//STO-6G and STO6-21G//STO-6G, the latter hybrid theory was found to be less reliable. In particular, for the anionic structures these calculations should provide a platform from which more sophisticated, i.e., configuration interaction, geometry optimization can be performed. |
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Keywords: | Lithium metal clusters optimized geometries ab initio calculations |
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