The floating spherical gaussian orbital model and shape of B2H5 ion

The FSGO model has been used to make ab initio calculations of the geometry of B2H ion. The results indicate that the acetylenic structure has the lowest energy (−43.881 a.u.) and the planar structure has the highest energy (−43.838 a.u.). The energy of the non‐symmetric structure is only slightly higher (−43.879 a.u.) than that of the acetylenic one. Results of CNDO/2 calculations reported here also predict the acetylenic structure to be the most stable one.