Theoretical investigations of the structures and binding energies of Ben and Mgn (n=3-5) clusters

Timothy J. Lee, Alistair P. Rendell, Peter R. Taylor

Research output: Contribution to journalArticle

60 Citations (Scopus)

Abstract

We have determined the equilibrium geometries and binding energies of Be and Mg trimers, tetramers and pentamers using single and double excitation coupled cluster (CCSD) and complete active space self-consistent-field (CASSCF) multireference configuration interaction (MRCI) wave functions in conjunction with extended atomic basis sets. Our best estimates of the cluster binding energies are 24, 83, and 110 kcal/mol for Be3, Be4, and Be5; and 9, 31, and 41 kcal/mol for Mg3, Mg4, Mg5, respectively. A comparison of the MRCI and CCSD results shows that even the best single-reference approach (limited to single and double excitations) is not capable of quantitative accuracy in determining the binding energies of Be and Mg clusters.

Original languageEnglish
Pages (from-to)489-495
Number of pages7
JournalThe Journal of Chemical Physics
Volume92
Issue number1
DOIs
Publication statusPublished - 1 Jan 1990
Externally publishedYes

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