FORMATION AND GROWTH OF ATOMIC CLUSTERS. AN ABINITIO STUDY FOR SMALL CLUSTERS OF Li (N = 2-8)

摘要

The stability of various Li_N (N = 2-8) isomers and the evolution of some energetical and shape parameters as a function of the N size of the most stable isomers are analyzed. The results are obtained at the level of AbInitio ROHF-LCAO (Restricted Open Hartree-Fock - Linear Combination Atomic Orbitals). The basis of atomic orbitals is STO-3G (Slater Type Orbitals).