Approximate spin-extended Hartree—Fock calculations
✍ Scribed by Byron H. Lengsfield III; John C. Schug
- Book ID
- 107731795
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 394 KB
- Volume
- 57
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The spin~xtcnd~ Hertree-rock method in INDO approximation IS preqcntcd. ~ ¶c~techkin's EHF equations are soIvcd iteratively by the method of steepest descent. Efff spin and charge densities, ~uiiibrlum errergres and interatomic distances for some small radicals are compared with the results of the o
## Abstract An iterative method of solving the Mestechkin spin‐extended Hartree–Fock equations is proposed. On this basis projected and spin‐extended values of energies and spin densities for some hydrocarbon π‐radicals are calculated. Relations among UHF, ASA, AA, projected, and spin‐extended ener