Abstract: The structures of BH4+, BH4, and BH4− were optimized at the level of B3LYP/6-311+G(d,p) and CCSD/6-311+G(d,p). The topological analyses of electronic density for chemical bonds of the neutral and charged BH4 were performed. The calculated results show that the symmetries of BH4+, BH4, and BH4− are C2v, C2v, and Td, respectively. There are B—H bond, H—H bond and atom-molecular bond in BH4+ and BH4. There are four equivalent B—H bonds in BH4−. In the case of BH4 there is an unpaired electron that occurs near the boron atom.

Key words: Boron hydride, Geometry, Symmetry, Chemical bond, Topological analyses of electronic density