The restriction of spin contamination in unrestricted Hartree Fock wave functions
β Scribed by T. A. Claxton; D. McWilliams
- Publisher
- Springer
- Year
- 1970
- Tongue
- English
- Weight
- 211 KB
- Volume
- 16
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
Proton hyperfine coupling constants for some planar and non-planar xanthyl radicals are calculated by the unrestricted Hnrtree-Fock method and compared with the e.'cper-imental data. Recentlv ESR data has become available rll for-a se&s of xanthyl -radicals (see fig. 1). 'L this paper we make a sys
## Abstract We show that spin projected unrestrictedβHartreeβFock (PUHF) wave functions are able to well approximate some lowβlying covalent states of ring Ο systems. The UHF wave functions belong to either the axial or torsional spin density wave class. Their spin structures are found to be approx