The floating spherical gaussian orbital model and shape of B2H5 ion
- 1 March 1977
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 11 (3) , 435-440
- https://doi.org/10.1002/qua.560110307
Abstract
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.Keywords
This publication has 15 references indexed in Scilit:
- Lewis orbital models of diborane(6), methylborane, and ethyl(1+) cationThe Journal of Physical Chemistry, 1975
- Applications of a simple molecular wavefunction. Part 8.—FSGO calculations on C2hydrocarbon radicals and cationsJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1975
- Applications of a simple molecular wavefunction. Part 1.—Floating Spherical Gaussian Orbital calculations for propylene and propaneJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1974
- The electronic structure of the B2H 5 + ionTheoretical Chemistry Accounts, 1972
- Theoretical study of the structure of protonated ethane (C2H 7 + )Theoretical Chemistry Accounts, 1971
- Floating Spherical Gaussian Orbital Model Calculation for LiH2+, Li2H+, and Li3+The Journal of Chemical Physics, 1970
- A Floating spherical Gaussian orbital model of molecular structure. III. First-row atom hydridesThe Journal of Physical Chemistry, 1968
- Floating spherical Gaussian orbital model of molecular structure. IV. HydrocarbonsJournal of the American Chemical Society, 1968
- A simple floating localized orbital model of molecular structureJournal of the American Chemical Society, 1967
- A Mass Spectrometric Appearance Potential Study of Isotopically Labeled DiboranesJournal of the American Chemical Society, 1958