✦ LIBER ✦
Unrestricted-Hartree–Fock wave functions approximating low-lying covalent states of ring π systems
✍ Scribed by Katsufumi Hashimoto
- Publisher
- John Wiley and Sons
- Year
- 1982
- Tongue
- English
- Weight
- 678 KB
- Volume
- 22
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
Abstract
We show that spin projected unrestricted‐Hartree–Fock (PUHF) wave functions are able to well approximate some low‐lying covalent states of ring π systems. The UHF wave functions belong to either the axial or torsional spin density wave class. Their spin structures are found to be approximations for the spin correlation structures of the corresponding exact wave functions. The PUHF wave functions become close to exact eigenstates with homopolar valence bond characters in the strong correlation limit.