Theoretic study of structure and stability of BΛ2HΛ3- anion and LiBΛ2HΛ3 molecule

Calculations of alternative configurations of B2H2- ion and LiB2H3 molecule have been carried out within the framework of Hartree - Fock - Ruthane method. It is determined that B2H3- and LiB2H3 are energetically stable to all types of monomolecular decomposition and can be investigated experimentally. Minimum on the potential surface does not correspond to the classical structure of LiB2H3 molecule. According to the calculations, the configuration with coordination bonds between boron atoms and Li and H bridge atoms is the most stable one. B2H3- anion and LiB2H3 molecule have energetically close configurations and one can assume that these systems are structurally non-rigid (H atoms and for LiB2H3 - Li atom as well can migrate around B-B fragment)