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The CNDO/BW study of lithium clusters. I. Two‐, three‐, and four‐atomic clusters
Author(s) -
Skála L.
Publication year - 1981
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221070136
Subject(s) - cndo/2 , dipole , lithium (medication) , atomic physics , ionization , chemistry , binding energy , ionization energy , ion , physics , molecule , medicine , organic chemistry , endocrinology
Abstract The CNDO/BW method is used for a detailed study of Li 2 , Li 3 , and Li 4 clusters. The equilibrium distances between atoms, binding energies, ionization potentials, dipole moments, charges at atoms, and bond orders are investigated for 14 different geometries of the clusters. The most stable geometrical forms are found and compared with available theoretical and experimental results.