Theoretical studies of B2Lin (n = 1-4)

Gantasala Naga Srinivas, Tracy P. Hamilton, Jerry A. Boatz, Koop Lammertsma

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7 Citations (Scopus)


Structures and energies of the binary B2Lin (n = 1-4) clusters are predicted with the HF, MP2, and B3LYP methods using the 6-31G(d) basis set, including energy evaluations at G2MP2 and CBS-Q and the larger 6-311+G(2d) basis set for B3LYP. All systems except B2Li4 are also computed with the CASSCF method because of spin contamination for several of the open-shell systems. These were followed by energy evaluations with multiconfigurational perturbation theory. The global B2Li minimum has a C2v triangular form of which the 2B1 state is 13 kcal/mol more stable than the 2A1 state. A bent double Li-bridged structure (C2v) is the global B2Li2 minimum with a 2.0 kcal/mol inversion barrier. The global minimum for B2Li3 is a triple Li-bridged propellane-like structure (Dy, ), and for B2LJ4 it is the quadruple Li-bridged structure (Deh, ). All these structure have a high degree of ionicity, but in B2Lin stabilization through LiLi interactions also become important. Structural patterns for the isomers of these clusters are examined. Cohesive energies (B2Lin → B2 + Lin) and Li and Li2 elimination energies are analyzed in terms of cluster stabilities.

Original languageEnglish
Pages (from-to)9931-9937
Number of pages7
JournalJournal of Physical Chemistry A
Issue number48
Publication statusPublished - 2 Dec 1999
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry


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