Localized Orbitals for Molecular Quantum Theory. I. The Hückel Theory
- 5 May 1969
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 181 (1) , 25-32
- https://doi.org/10.1103/physrev.181.25
Abstract
An equation for calculating localized orbitals for use in molecular and solid-state chemical bonding problems is applied to a typical conjugated system to obtain an estimate of the one-electron Hückel parameter and a partial justification of Hückel theory and of methods involving linear combinations of atomic orbitals.Keywords
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