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The floating spherical gaussian orbital model and shape of B2H5 ion (1977)

Rastogi, R. C. ; Ray, N. K.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 11 (1977), S. 435-440

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: The FSGO model has been used to make ab initio calculations of the geometry of B2H5+ 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.

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560110307

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