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Electric field gradient calculation in V2O5

✍ Scribed by N. I. Lazukova; V. A. Gubanov; R. N. Pletnev

Publisher
John Wiley and Sons
Year
1975
Tongue
English
Weight
425 KB
Volume
9
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The electric field gradient at the ^51^V nucleus in V~2~O~5~ has been calculated by the Mulliken–Wolfsberg–Helmholtz method. In contrast to the results obtained from crystal field theory, covalency effects in the MO method are shown to give rise to a valence contribution comparable with the lattice contribution. The total electric field gradient correlates with NMR experiments and confirms the adequacy of the method of calculation used.

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✍ T. Itagaki; A. Saika πŸ“‚ Article πŸ“… 1980 πŸ› John Wiley and Sons 🌐 English βš– 235 KB

## Abstract The electric field gradient in the hydrogen molecule has been calculated by diagrammatic many‐body perturbation theory (MBPT) in Gaussian basis sets. The procedure through third order in electron correlation gives a value for the field gradient of 0.34041 a.u., which is 0.8% greater tha