Structure, bonding, and stability of small boron-lithium clusters

Kiet A. Nguyen, Koop Lammertsma

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28 Citations (Scopus)


Structures and energies for BLin (n = 1-3) are investigated with various basis sets and with different levels of theory, including single reference- and multireference-based correlated methods up to QCISD(T)/6-311+G-(3df)//MP2(full)/6-311+G(d), MCQDPT2/6-311+G(2df)// CASSCF/6-31G(d), G2, and G2(MP2) theory. BLi (3Πg), BLi2 (2B2), and BLi3 (C2v) are global minima with respective atomization energies of ∼26, 55, and 95 kcal/mol. Their structures are not strongly influenced by the size of the basis set nor by the method of electron correlation employed. Energetics for low-lying excited states of BLi and BLi2 were determined. The dissociaton energies obtained with B3LYP/6-31G(d) theory are in excellent agreement with those obtained with the highest levels of theory.

Original languageEnglish
Pages (from-to)1608-1614
Number of pages7
JournalJournal of Physical Chemistry A
Issue number9
Publication statusPublished - 26 Feb 1998
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry


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