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
The electric field gradient tensor at the olefinic deuterons of potassium hydrogen maleate
β Scribed by Abraham M Achlama; Yuval Zur
- Publisher
- Elsevier Science
- Year
- 1979
- Weight
- 772 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0022-2364
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π SIMILAR VOLUMES
We have interpreted the 79Br-nuclear quadrupole coupling constants x..( Br) for a series of hydrogen-bonded dimers B...H79Br and B...D'9Br in terms of a simple electrostatic model to determine the value .FzF,,= -2.67 (19) x 10" m-' for the axial component ofthe electric field-electric field gradient
The orientation-of the electric field gradient tensor at the iron nucleus in a single crystal of Naa[Fe(CNjsfNOjI~ZHzO has been determined using a polarized hi&sbauer s&cc of "Co in iron metal.
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.