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Determination of the axial component Fzz of the electric field-electric field gradient response tensor of hydrogen bromide

✍ Scribed by A.C. Legon; D.J. Millen


Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
415 KB
Volume
144
Category
Article
ISSN
0009-2614

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✦ Synopsis


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 response tensor of hydrogen bromide.


πŸ“œ SIMILAR VOLUMES


Near-Hartreeβ€”Fock calculation of the ele
✍ 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