We present a systematic study of the optimized geometries of several small closed-shell lithium clusters, as well as energy differences between isomers, using a variety of density functional and post-Hartree-Fock quantum chemical methods. Using different Gaussian basis sets we compare and contrast the results of the calculations for Li[Formula Presented], Li[Formula Presented], Li[Formula Presented], Li[Formula Presented], and Li[Formula Presented] including two and three isomers of the latter two clusters, respectively. On the basis of these results a few guidelines for economically but nevertheless reliably studying lithium clusters are proposed.
|Number of pages||9|
|Journal||Physical Review A - Atomic, Molecular, and Optical Physics|
|Publication status||Published - 1997|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics