## Abstract A self‐consistent procedure for the Hückel theory, first indicated by Harris [J. Chem. Phys. **48**, 4027 (1968)] has been fully developed. To avoid time consuming repeated orthogonal‐nonorthogonal transformations and diagonalization of large matrices, a steepest descent technique has b
New developments in Hückel theory
✍ Scribed by Nenad Trinajstić
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 455 KB
- Volume
- 12
- Category
- Article
- ISSN
- 0020-7608
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📜 SIMILAR VOLUMES
A rehtivisticltlly parameterized extended Hiickel molecular orbital method is outlined. One-electron effectike hamiltonian matrix eIements are rehted to the correspondin\* ore&p mart-i. elements calculated in a~ atomic llsj?n) b&r Different atomic rzdial functions are used for the j = I + $-and j =
## Abstract We start with some biographical notes on Erich Hückel, in the context of which we also mention the merits of Otto Schmidt, the inventor of the free‐electron model. The basic assumptions behind the HMO (Hückel Molecular Orbital) model are discussed, and those aspects of this model are re
The simple Hiickel molecular orbital theory is extended to include hydrocarbons with sp- hybridization in addition to the sp2-hybridization. Molecular orbitals are constructed as linear combinations of 2p orbitals in two dimensions perpendicular to each other. Total IT bond orders (P) are defined an
## Abstract An electrostatic correction to the energy of the EH method is deduced from the Hartree energy. A recent correction, due to Anderson and Hoffmann, is easily deduced as a particular case. Some calculations show how the correction can improve the description of stretching problems by EH ca