Extended hückel theory applied to chemical reactivity
✍ Scribed by W. C. Herndon; L. H. Hall
- Publisher
- Springer
- Year
- 1967
- Tongue
- English
- Weight
- 689 KB
- Volume
- 7
- Category
- Article
- ISSN
- 1432-2234
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📜 SIMILAR VOLUMES
## 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
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 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