C3LI4 REVISITED - A THEORETICAL-STUDY

Extensive searches of the C3Li4 potential surface culminated in the lo cation of eight stationary points at the MP2/6-311G level. Reevaluati on of the energetics at the MP4/6-311G(df) level leads to the followin g conclusions. First, the closed-shell singlet ground state of C3Li4 i s of C-2v symmetry, as predicted earlier. Second, two other remarkable structures, with triple Lithium bridges and naked carbon atoms, lie v ery close (2-4 kcal/mol) to the ground state. Third, all stable struct ures have one of two structural features: either multiple bridging lit hiums or clusters of lithium atoms bound to the carbon moiety.