STRUCTURES AND ENERGIES OF ISOMERS OF SI2BH5 - A COMPUTATIONAL STUDY

The optimum geometries and relative energies of 12 different minima an d two transition states of the title species have been computed using ab initio SCF theory (HF/6-31G level). Based upon these results, the more stable forms have been optimized invoking correlation effects fro m QCISD/6-31G calculations. Several of the isomers reveal unusual str uctural features that have been discussed. (C) 1998 Elsevier Science B .V.