✦ LIBER ✦
The simulated ab initio molecular orbital technique. VI. Open-shell radicals in the spin restricted formalism
✍ Scribed by Michael P. S. Collins; Brian J. Duke; James E. Eilers; Brian O'Leary
- Publisher
- John Wiley and Sons
- Year
- 1976
- Tongue
- English
- Weight
- 653 KB
- Volume
- 10
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
Abstract
The simulated ab initio molecular orbital (SAMO) method previously applied to RHF closed‐shell and UHF open‐shell situations has been applied to open‐shell radicals, such as the butyl radical and the pentyl radical, within the RHF open‐shell framework. The open‐shell Hartree–Fock theory is developed such that a rapidly convergent iterative method for evaluating the SAMO wave‐function can be employed. Results closely parallel those for the same systems using the UHF method and are of comparable accuracy to SAMO closed‐shell results.