DFT and MP2 investigation of the B2H3- anion potential energy surface

The B2H3- gas phase potential energy surface is studied at DFT(B3LYP/6-311+g(3df,2p)), MP2/6-311+g(3df,2p) and CCSD(T)// DFT and MP2 levels of theory. Many structures (isomers and transition states), which are not reported before, have been detected at these levels. Structural connectivities between these energetic extrema are brought to the fore and some H-H exchanges mechanisms are proposed. This leads to, on one hand H-b-H-t and on another hand B-1-B-2 possible spectral equivalences. Our results are briefly compared to Schaefer III's ones on isoelectronic C2H3 radical and Si2H3. (C) 2004 Elsevier B.V. All rights reserved.