The floating spherical gaussian orbital model and shape of B2H5 ion

✍ Scribed by R. C. Rastogi; N. K. Ray

• Publisher: John Wiley and Sons
• Year: 1977
• Tongue: English
• Weight: 230 KB
• Volume: 11
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560110307

✦ Synopsis

Abstract

The FSGO model has been used to make ab initio calculations of the geometry of B~2~H 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.