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Many-body calculation of the electric field gradient in the hydrogen molecule

✍ Scribed by T. Itagaki; A. Saika

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
235 KB
Volume
18
Category
Article
ISSN
0020-7608

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✦ Synopsis

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 than the accurate value. The result is discussed in terms of the completeness of the basis sets and the convergence of the perturbation expansion.

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