RT Journal Article
SR Electronic
T1 The symmetric group and the method of diatomics in molecules: an application to small lithium clusters
JF Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences
JO Proc R Soc Lond A Math Phys Sci
FD The Royal Society
SP 69
OP 87
DO 10.1098/rspa.1973.0048
VO 333
IS 1592
A1
YR 1973
UL http://rspa.royalsocietypublishing.org/content/333/1592/69.abstract
AB A new â€˜most economicalâ€™ algorithm for the construction of diatomics in molecules secular equations is described. The method does not require the basis functions to be written down explicitly, since overlap may be factored out of the equations entirely. The theory is presented in detail for the particular case of homogeneous alkali metal clusters. A knowledge of the irreducible representations of the symmetric group for the Jahn-Serber basis set is necessary. The irreducible representations are derived by a genealogical procedure. Some preliminary calculations are presented for the molecules Li3 through Li6, Li+3 and Li+4. The lithium clusters are found to be stable with respect to all possible dissociations, and the i.ps of Li3 and Li4 are in agreement with the trends for the species Na3, Na4, K3, K4, etc., whose i.ps have been measured experimentally.