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The floating spherical gaussian orbital model and shape of B 2 H 5 ion
Author(s) -
Rastogi R. C.,
Ray N. K.
Publication year - 1977
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560110307
Subject(s) - cndo/2 , ion , chemistry , ab initio , planar , atomic physics , gaussian orbital , molecular orbital , computational chemistry , gaussian , ab initio quantum chemistry methods , molecular physics , physics , molecule , organic chemistry , computer science , computer graphics (images)
The FSGO model has been used to make ab initio calculations of the geometry of B 2 H 5 +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.