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The CNDO/BW Study of Lithium Clusters II. B.C.C. Clusters
Author(s) -
Skála L.
Publication year - 1982
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.2221090233
Subject(s) - cndo/2 , extrapolation , lithium (medication) , dipole , chemistry , atomic physics , binding energy , computational chemistry , crystallography , physics , molecule , mathematics , endocrinology , medicine , mathematical analysis , organic chemistry
The CNDO/BW method is used for a detailed study of b.c.c. lithium clusters. The equilibrium distances between atoms, binding energies, one‐electron energies, charges at atoms, bond orders, and dipole moments are investigated for 13 clusters with 5 to 35 atoms. For greater clusters, an extrapolation of the results is used and discussed.