The Iterative Extended Hückel Method (IEHM)
✍ Scribed by B. J. Duke
- Publisher
- Springer
- Year
- 1968
- Tongue
- English
- Weight
- 488 KB
- Volume
- 9
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## 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
The reliability of various modiGcations of the extended-Hiickel m&hod in calculating several energy-related quantities was investigated for a group of diatomic mo!ecules. It was found that the total ener,gy cdn be computed fairly accurately, the nccuracy increasing ns the charge distribution is more