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Nonempirical quantum-chemical calculation of the electric field gradient at the51V nucleus sites in alkali metavanadates

✍ Scribed by L. S. Vorotilova; L. V. Dmitrieva; S. A. Lavrov; B. F. Shchegolev


Book ID
110132627
Publisher
SP MAIK Nauka/Interperiodica
Year
2002
Tongue
English
Weight
76 KB
Volume
44
Category
Article
ISSN
1063-7834

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✍ Hanspeter Huber πŸ“‚ Article πŸ“… 1984 πŸ› Elsevier Science 🌐 English βš– 245 KB

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