Angular dependence of .beta.-carbon atom hyperfine coupling constants
β Scribed by Stock, Leon M.; Wasielewski, Michael R.
- Book ID
- 126909396
- Publisher
- American Chemical Society
- Year
- 1974
- Tongue
- English
- Weight
- 338 KB
- Volume
- 96
- Category
- Article
- ISSN
- 0002-7863
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π SIMILAR VOLUMES
The p-proton hypertine coupling constants in S-substituted ethyl radicals CH2-CH2-X (X=CHJ, NH2, OH, F, SiH9, PH2, SH, Cl) were computed as a function of the rotational angle (Y about the C.C, bond by ab initio calculations at the UHF/DZ+d level. They follow the relation aHg (0,a) =A+ B cos\*O + Cco
The local spin-density LSD functional and PerdewαWang 91 PW91 generalized gradient approximations to atomization energies of molecules are investigated. We discuss the coupling-constant dependence of the atomization energy and why exchange errors of the functionals are greater than exchangeαcorrelat