ISSN:
1572-8862
Keywords:
Lithium metal clusters
;
optimized geometries
;
ab initio calculations
Source:
Springer Online Journal Archives 1860-2000
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
,
Physics
Notes:
Abstract Ab initio molecular orbital calculations using the STO-6G and STO6-21G basis sets have been performed for the cluster series Li n + , Li n , and Li n − (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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00702828
Permalink
