An OCE SCF calculation on HCI has been performed using P 29-ST0 basis. The electric field gradient at tic Cl nucleus is shown to arise principally from electron density very close to the Cl nucleus, as in ND', but in contrrrst to the situation in HD.
Investigation of the electric field gradient in semimetals using the probe nucleus111Cd
β Scribed by H. Barfuss; G. Boehnlein; H. Hohenstein; W. Kreische; M. Meinhold; H. Niedrig; K. Reuter
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 407 KB
- Volume
- 58
- Category
- Article
- ISSN
- 0022-2860
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The electric field gradient tensor at the hydrogen nucleus in water has been calcuhted in an SCF calculation with local nesr-Hartree-Fock qutity using asymmetric b&s sets. The results are in excellent agreement with results obtained by Davidson and Feller with a basis set of uniform near-Hartree-Foc