Simpleab initiocalculations on electronic structure and magnetism for benzene and borazine
- 1 July 1978
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 36 (1) , 279-285
- https://doi.org/10.1080/00268977800101561
Abstract
The electronic structures of benzene and borazine are described by a straightforward extension of Frost's Floating Spherical Gaussian Orbital (FSGO) model. The results of variational calculations using three-centre two-electron π-orbitals are discussed mainly in connection with evaluations of the molar, diamagnetic and paramagnetic susceptibility tensors for the two molecules.Keywords
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